GENERAL INFO

Title: 000021439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -401.591388385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0491 -0.5595 -0.8479 2.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8248 -44.9138 -59.0596 1.4916 -3.7551 -3.0579

JOB |

Energies

Energy Value Units
SCF Done: -401.591388140 Eh
Zero-point correction 0.147194 Eh
Thermal correction to Energy 0.155426 Eh
Thermal correction to Enthalpy 0.156371 Eh
Thermal correction to Gibbs Free Energy 0.114802 Eh
Sum of electronic and zero-point Energies -401.444195 Eh
Sum of electronic and thermal Energies -401.435962 Eh
Sum of electronic and thermal Enthalpies -401.435018 Eh
Sum of electronic and thermal Free Energies -401.476586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1092 0.1597 0.8701 2.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9134 -43.7764 -59.7894 -2.5390 2.7773 -1.5535

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