GENERAL INFO

Title: TREA_carbamate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413705
Program: Gaussian 16 ES64L-G16RevB.01
Author: Mao, Yu
Formula: C7H15NO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -481.241221099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5352 -4.8038 -5.0184 10.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4620 -63.3417 -66.5938 7.2773 7.9211 -0.3383

JOB |

Energies

Energy Value Units
SCF Done: -481.241221099 Eh
Zero-point correction 0.221626 Eh
Thermal correction to Energy 0.233259 Eh
Thermal correction to Enthalpy 0.234204 Eh
Thermal correction to Gibbs Free Energy 0.185122 Eh
Sum of electronic and zero-point Energies -481.019595 Eh
Sum of electronic and thermal Energies -481.007962 Eh
Sum of electronic and thermal Enthalpies -481.007018 Eh
Sum of electronic and thermal Free Energies -481.056099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5352 -4.8038 -5.0184 10.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4620 -63.3417 -66.5938 7.2773 7.9211 -0.3383

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