GENERAL INFO

Title: 000230760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.599044561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6114 -0.9378 -0.0862 7.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2878 -92.5777 -113.2045 -12.2872 -0.7399 1.0674

JOB |

Energies

Energy Value Units
SCF Done: -783.599045066 Eh
Zero-point correction 0.241227 Eh
Thermal correction to Energy 0.257123 Eh
Thermal correction to Enthalpy 0.258067 Eh
Thermal correction to Gibbs Free Energy 0.196323 Eh
Sum of electronic and zero-point Energies -783.357818 Eh
Sum of electronic and thermal Energies -783.341922 Eh
Sum of electronic and thermal Enthalpies -783.340978 Eh
Sum of electronic and thermal Free Energies -783.402722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6009 1.0224 -0.0036 7.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6864 -92.8051 -113.2578 -12.1689 0.0712 0.0495

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