GENERAL INFO

Title: 000005610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 1
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: -440.833260159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3133 -1.5682 -1.2627 2.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6661 -51.6410 -65.6711 7.2976 -8.6507 -1.0934

JOB |

Energies

Energy Value Units
SCF Done: -440.833249517 Eh
Zero-point correction 0.174335 Eh
Thermal correction to Energy 0.184415 Eh
Thermal correction to Enthalpy 0.185359 Eh
Thermal correction to Gibbs Free Energy 0.138461 Eh
Sum of electronic and zero-point Energies -440.658915 Eh
Sum of electronic and thermal Energies -440.648834 Eh
Sum of electronic and thermal Enthalpies -440.647890 Eh
Sum of electronic and thermal Free Energies -440.694788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3278 1.5752 1.2503 2.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2500 -51.8037 -66.0175 -7.4934 8.4106 -0.9320

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