GENERAL INFO

Title: 000017820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11454
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: -401.601182207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6885 0.1350 0.0008 1.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9011 -45.0585 -58.8671 8.5436 -0.0034 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -401.601185680 Eh
Zero-point correction 0.145746 Eh
Thermal correction to Energy 0.154597 Eh
Thermal correction to Enthalpy 0.155541 Eh
Thermal correction to Gibbs Free Energy 0.113045 Eh
Sum of electronic and zero-point Energies -401.455440 Eh
Sum of electronic and thermal Energies -401.446588 Eh
Sum of electronic and thermal Enthalpies -401.445644 Eh
Sum of electronic and thermal Free Energies -401.488140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6879 -0.1427 0.0008 1.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9560 -45.1314 -58.8671 8.5162 0.0033 0.0030

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