GENERAL INFO

Title: 000082744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 2
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: -476.702825718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5697 -1.9151 0.0198 2.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4138 -70.7693 -58.2654 -10.8198 1.3262 1.1018

JOB |

Energies

Energy Value Units
SCF Done: -476.702818405 Eh
Zero-point correction 0.146194 Eh
Thermal correction to Energy 0.157381 Eh
Thermal correction to Enthalpy 0.158325 Eh
Thermal correction to Gibbs Free Energy 0.108699 Eh
Sum of electronic and zero-point Energies -476.556624 Eh
Sum of electronic and thermal Energies -476.545438 Eh
Sum of electronic and thermal Enthalpies -476.544494 Eh
Sum of electronic and thermal Free Energies -476.594119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4690 -1.9806 -0.2260 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6770 -71.6505 -58.5638 9.7854 0.7657 -2.3386

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