GENERAL INFO

Title: 000230138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO3
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: -554.274736013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7507 1.6316 0.4735 1.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1051 -67.3055 -64.5809 -6.9764 -1.3891 -0.1637

JOB |

Energies

Energy Value Units
SCF Done: -554.274755301 Eh
Zero-point correction 0.201133 Eh
Thermal correction to Energy 0.212455 Eh
Thermal correction to Enthalpy 0.213399 Eh
Thermal correction to Gibbs Free Energy 0.163241 Eh
Sum of electronic and zero-point Energies -554.073623 Eh
Sum of electronic and thermal Energies -554.062301 Eh
Sum of electronic and thermal Enthalpies -554.061357 Eh
Sum of electronic and thermal Free Energies -554.111514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6581 -1.7371 0.0064 1.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9511 -66.6958 -64.7082 6.9416 -0.6781 0.5264

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