GENERAL INFO

Title: 000097347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 1
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: -400.390632866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2699 4.3448 0.0000 4.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5296 -48.5311 -53.6727 -7.4105 0.0015 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -400.390644082 Eh
Zero-point correction 0.125446 Eh
Thermal correction to Energy 0.132443 Eh
Thermal correction to Enthalpy 0.133387 Eh
Thermal correction to Gibbs Free Energy 0.093744 Eh
Sum of electronic and zero-point Energies -400.265199 Eh
Sum of electronic and thermal Energies -400.258201 Eh
Sum of electronic and thermal Enthalpies -400.257257 Eh
Sum of electronic and thermal Free Energies -400.296901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0587 4.4486 0.0000 4.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6287 -49.6689 -53.6725 -7.5683 0.0013 0.0015

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