GENERAL INFO

Title: 000144136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -554.041143354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3126 -5.9156 0.0032 7.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4263 -73.8732 -71.3486 12.4818 0.0056 0.0133

JOB |

Energies

Energy Value Units
SCF Done: -554.041138246 Eh
Zero-point correction 0.182635 Eh
Thermal correction to Energy 0.194428 Eh
Thermal correction to Enthalpy 0.195372 Eh
Thermal correction to Gibbs Free Energy 0.143994 Eh
Sum of electronic and zero-point Energies -553.858503 Eh
Sum of electronic and thermal Energies -553.846711 Eh
Sum of electronic and thermal Enthalpies -553.845767 Eh
Sum of electronic and thermal Free Energies -553.897145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1807 6.0315 0.0049 7.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0757 -74.1215 -71.3486 12.9393 0.0190 0.0014

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