GENERAL INFO

Title: 000075589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 2 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: -1030.41065924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2196 0.3887 0.3035 7.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1835 -143.1560 -136.1700 2.7117 -0.7728 0.0508

JOB |

Energies

Energy Value Units
SCF Done: -1030.41066083 Eh
Zero-point correction 0.309168 Eh
Thermal correction to Energy 0.328829 Eh
Thermal correction to Enthalpy 0.329773 Eh
Thermal correction to Gibbs Free Energy 0.260893 Eh
Sum of electronic and zero-point Energies -1030.101493 Eh
Sum of electronic and thermal Energies -1030.081832 Eh
Sum of electronic and thermal Enthalpies -1030.080888 Eh
Sum of electronic and thermal Free Energies -1030.149768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2208 -0.3583 0.3137 7.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4018 -143.1808 -136.1968 2.3706 0.8884 -0.1826

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