GENERAL INFO

Title: 000088017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 2
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: -706.252263797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7810 0.0934 1.2652 2.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6380 -80.6947 -99.1011 -1.4047 4.3600 1.3444

JOB |

Energies

Energy Value Units
SCF Done: -706.252268691 Eh
Zero-point correction 0.205635 Eh
Thermal correction to Energy 0.219438 Eh
Thermal correction to Enthalpy 0.220382 Eh
Thermal correction to Gibbs Free Energy 0.164087 Eh
Sum of electronic and zero-point Energies -706.046634 Eh
Sum of electronic and thermal Energies -706.032831 Eh
Sum of electronic and thermal Enthalpies -706.031887 Eh
Sum of electronic and thermal Free Energies -706.088182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7932 -0.0640 -1.2498 2.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0550 -80.7276 -99.0204 -0.3590 -4.1895 -0.6700

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