GENERAL INFO

Title: 000153835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98028
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: -554.067060826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3402 -2.9715 2.5730 4.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5070 -61.3066 -75.7442 -0.3550 7.5183 1.0460

JOB |

Energies

Energy Value Units
SCF Done: -554.067056889 Eh
Zero-point correction 0.182982 Eh
Thermal correction to Energy 0.195033 Eh
Thermal correction to Enthalpy 0.195978 Eh
Thermal correction to Gibbs Free Energy 0.144840 Eh
Sum of electronic and zero-point Energies -553.884075 Eh
Sum of electronic and thermal Energies -553.872023 Eh
Sum of electronic and thermal Enthalpies -553.871079 Eh
Sum of electronic and thermal Free Energies -553.922216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6491 -3.1328 -2.1711 4.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5766 -61.1180 -76.3927 0.8630 6.7312 -2.4395

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