GENERAL INFO

Title: 000035453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -552.872650952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0687 4.6538 0.0753 5.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5743 -70.4966 -71.7253 10.7966 0.7825 1.7001

JOB |

Energies

Energy Value Units
SCF Done: -552.872674732 Eh
Zero-point correction 0.163065 Eh
Thermal correction to Energy 0.173156 Eh
Thermal correction to Enthalpy 0.174100 Eh
Thermal correction to Gibbs Free Energy 0.127217 Eh
Sum of electronic and zero-point Energies -552.709610 Eh
Sum of electronic and thermal Energies -552.699519 Eh
Sum of electronic and thermal Enthalpies -552.698574 Eh
Sum of electronic and thermal Free Energies -552.745458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8367 4.7396 -0.3238 5.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1163 -72.0755 -71.6118 -10.1582 1.2570 -1.4735

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