GENERAL INFO

Title: 000096490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64262
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: -554.043427109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3644 0.8609 0.0903 2.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4949 -78.1526 -67.2249 -8.6883 2.7233 1.0967

JOB |

Energies

Energy Value Units
SCF Done: -554.043424467 Eh
Zero-point correction 0.183719 Eh
Thermal correction to Energy 0.195433 Eh
Thermal correction to Enthalpy 0.196377 Eh
Thermal correction to Gibbs Free Energy 0.143551 Eh
Sum of electronic and zero-point Energies -553.859706 Eh
Sum of electronic and thermal Energies -553.847992 Eh
Sum of electronic and thermal Enthalpies -553.847047 Eh
Sum of electronic and thermal Free Energies -553.899873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4110 0.6905 0.2256 2.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7819 -77.1974 -67.3626 -10.3643 0.2110 -1.2688

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