GENERAL INFO

Title: 000074500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42109
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: -554.046007315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5398 -1.5801 -4.3589 4.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3424 -62.7373 -76.8520 1.5773 -5.1630 2.4226

JOB |

Energies

Energy Value Units
SCF Done: -554.045975492 Eh
Zero-point correction 0.183163 Eh
Thermal correction to Energy 0.195099 Eh
Thermal correction to Enthalpy 0.196043 Eh
Thermal correction to Gibbs Free Energy 0.145391 Eh
Sum of electronic and zero-point Energies -553.862812 Eh
Sum of electronic and thermal Energies -553.850876 Eh
Sum of electronic and thermal Enthalpies -553.849932 Eh
Sum of electronic and thermal Free Energies -553.900584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3237 4.0592 2.3749 4.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7028 -66.1715 -74.2595 1.1606 4.3344 -7.2098

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