GENERAL INFO

Title: 000138325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -480.063347041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5646 -0.0676 1.2851 2.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0158 -54.8944 -71.6493 -1.5095 1.0165 -3.9931

JOB |

Energies

Energy Value Units
SCF Done: -480.063338258 Eh
Zero-point correction 0.201849 Eh
Thermal correction to Energy 0.213000 Eh
Thermal correction to Enthalpy 0.213944 Eh
Thermal correction to Gibbs Free Energy 0.165611 Eh
Sum of electronic and zero-point Energies -479.861489 Eh
Sum of electronic and thermal Energies -479.850338 Eh
Sum of electronic and thermal Enthalpies -479.849394 Eh
Sum of electronic and thermal Free Energies -479.897728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5447 0.0820 1.3080 2.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7025 -55.4185 -71.0231 -0.9826 -0.6546 5.2095

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