GENERAL INFO

Title: 000276742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -479.074851718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3252 -0.0858 -0.5390 0.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2667 -59.2074 -59.5453 -2.8251 0.0138 0.0926

JOB |

Energies

Energy Value Units
SCF Done: -479.074843786 Eh
Zero-point correction 0.194141 Eh
Thermal correction to Energy 0.204826 Eh
Thermal correction to Enthalpy 0.205771 Eh
Thermal correction to Gibbs Free Energy 0.158604 Eh
Sum of electronic and zero-point Energies -478.880703 Eh
Sum of electronic and thermal Energies -478.870017 Eh
Sum of electronic and thermal Enthalpies -478.869073 Eh
Sum of electronic and thermal Free Energies -478.916240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3298 -0.0988 -0.5342 0.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9580 -59.5027 -59.5707 -2.8511 -0.0060 0.1591

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