GENERAL INFO

Title: 000100646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -783.495342994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6687 0.5695 0.0847 8.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7746 -93.5167 -110.3000 -2.9415 0.3535 1.1410

JOB |

Energies

Energy Value Units
SCF Done: -783.495342780 Eh
Zero-point correction 0.239379 Eh
Thermal correction to Energy 0.254488 Eh
Thermal correction to Enthalpy 0.255432 Eh
Thermal correction to Gibbs Free Energy 0.194801 Eh
Sum of electronic and zero-point Energies -783.255964 Eh
Sum of electronic and thermal Energies -783.240854 Eh
Sum of electronic and thermal Enthalpies -783.239910 Eh
Sum of electronic and thermal Free Energies -783.300542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6712 -0.5326 0.0667 8.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4797 -93.4162 -110.3746 -2.7381 -0.5013 -0.0103

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