GENERAL INFO

Title: 000269055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO
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: -899.967029428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3604 -1.5254 0.0001 3.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2266 -118.9640 -135.7837 7.9183 0.0007 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -899.967198284 Eh
Zero-point correction 0.291164 Eh
Thermal correction to Energy 0.307672 Eh
Thermal correction to Enthalpy 0.308616 Eh
Thermal correction to Gibbs Free Energy 0.246653 Eh
Sum of electronic and zero-point Energies -899.676034 Eh
Sum of electronic and thermal Energies -899.659526 Eh
Sum of electronic and thermal Enthalpies -899.658582 Eh
Sum of electronic and thermal Free Energies -899.720545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1696 -1.8898 0.0006 3.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2228 -120.0880 -135.7880 -4.9534 -0.0010 0.0018

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