GENERAL INFO

Title: 000085384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54291
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: -554.070461874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4495 -2.6278 -0.0116 2.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5006 -60.9168 -74.2712 16.6683 0.0385 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -554.070475959 Eh
Zero-point correction 0.182662 Eh
Thermal correction to Energy 0.194085 Eh
Thermal correction to Enthalpy 0.195030 Eh
Thermal correction to Gibbs Free Energy 0.145239 Eh
Sum of electronic and zero-point Energies -553.887814 Eh
Sum of electronic and thermal Energies -553.876391 Eh
Sum of electronic and thermal Enthalpies -553.875446 Eh
Sum of electronic and thermal Free Energies -553.925237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4032 2.6354 0.0113 2.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8910 -61.6385 -74.2714 -16.7570 -0.0370 -0.0107

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