GENERAL INFO

Title: 000007671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -400.407376899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5717 3.5798 0.0010 3.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5581 -44.5243 -56.7614 9.9078 0.0033 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -400.407384598 Eh
Zero-point correction 0.125027 Eh
Thermal correction to Energy 0.132431 Eh
Thermal correction to Enthalpy 0.133375 Eh
Thermal correction to Gibbs Free Energy 0.092819 Eh
Sum of electronic and zero-point Energies -400.282358 Eh
Sum of electronic and thermal Energies -400.274954 Eh
Sum of electronic and thermal Enthalpies -400.274010 Eh
Sum of electronic and thermal Free Energies -400.314565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4740 -3.6212 -0.0010 3.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8224 -45.1155 -56.7617 -9.8845 -0.0031 -0.0023

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