GENERAL INFO

Title: 000157222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95130
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: -554.010250659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 9.3636 -1.5003 9.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7006 -68.6017 -72.9153 0.0076 0.0034 3.4074

JOB |

Energies

Energy Value Units
SCF Done: -554.010254710 Eh
Zero-point correction 0.182137 Eh
Thermal correction to Energy 0.194353 Eh
Thermal correction to Enthalpy 0.195297 Eh
Thermal correction to Gibbs Free Energy 0.143343 Eh
Sum of electronic and zero-point Energies -553.828118 Eh
Sum of electronic and thermal Energies -553.815902 Eh
Sum of electronic and thermal Enthalpies -553.814958 Eh
Sum of electronic and thermal Free Energies -553.866912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4067 -0.0013 1.2000 9.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0179 -79.7004 -72.6453 -0.0018 -3.3634 0.0006

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