GENERAL INFO

Title: 000014286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9426
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: -400.389684876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4891 -0.7562 -0.0011 3.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3413 -52.2239 -53.8628 -6.4050 0.0013 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -400.389682145 Eh
Zero-point correction 0.123068 Eh
Thermal correction to Energy 0.131015 Eh
Thermal correction to Enthalpy 0.131959 Eh
Thermal correction to Gibbs Free Energy 0.090032 Eh
Sum of electronic and zero-point Energies -400.266614 Eh
Sum of electronic and thermal Energies -400.258667 Eh
Sum of electronic and thermal Enthalpies -400.257723 Eh
Sum of electronic and thermal Free Energies -400.299650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4709 -0.8355 0.0002 3.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5460 -52.5360 -53.8628 6.2943 0.0013 -0.0036

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