GENERAL INFO

Title: 000076081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47518
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: -401.597999407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1663 0.7249 -0.0027 2.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0390 -42.7013 -58.8011 -4.6165 -0.0111 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -401.598000740 Eh
Zero-point correction 0.145202 Eh
Thermal correction to Energy 0.154402 Eh
Thermal correction to Enthalpy 0.155346 Eh
Thermal correction to Gibbs Free Energy 0.111912 Eh
Sum of electronic and zero-point Energies -401.452798 Eh
Sum of electronic and thermal Energies -401.443599 Eh
Sum of electronic and thermal Enthalpies -401.442654 Eh
Sum of electronic and thermal Free Energies -401.486089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1707 -0.7115 -0.0027 2.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0382 -42.6026 -58.8011 -4.5350 0.0111 -0.0024

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