GENERAL INFO

Title: 000087102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57134
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: -554.017018253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5247 -1.3629 0.1514 1.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3833 -73.4363 -70.9364 -1.2307 1.0442 -1.3431

JOB |

Energies

Energy Value Units
SCF Done: -554.017012599 Eh
Zero-point correction 0.186119 Eh
Thermal correction to Energy 0.196752 Eh
Thermal correction to Enthalpy 0.197696 Eh
Thermal correction to Gibbs Free Energy 0.149837 Eh
Sum of electronic and zero-point Energies -553.830894 Eh
Sum of electronic and thermal Energies -553.820260 Eh
Sum of electronic and thermal Enthalpies -553.819316 Eh
Sum of electronic and thermal Free Energies -553.867175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5521 -1.2771 0.4685 1.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4272 -74.0111 -70.4857 -1.5527 1.2390 -0.5985

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