GENERAL INFO

Title: 000291405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O2
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: -913.658538806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4652 4.7007 -0.1511 5.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4002 -113.9129 -126.8851 -16.2136 1.0261 -0.3672

JOB |

Energies

Energy Value Units
SCF Done: -913.658542821 Eh
Zero-point correction 0.243786 Eh
Thermal correction to Energy 0.261840 Eh
Thermal correction to Enthalpy 0.262784 Eh
Thermal correction to Gibbs Free Energy 0.194855 Eh
Sum of electronic and zero-point Energies -913.414757 Eh
Sum of electronic and thermal Energies -913.396703 Eh
Sum of electronic and thermal Enthalpies -913.395759 Eh
Sum of electronic and thermal Free Energies -913.463688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5096 -4.6701 -0.0064 5.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9165 -114.2615 -126.8927 17.9400 -0.0168 0.0232

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