GENERAL INFO

Title: 000107456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 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: -881.192948746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1766 1.9912 0.9248 2.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2663 -117.4349 -129.4019 1.5804 0.6457 2.7553

JOB |

Energies

Energy Value Units
SCF Done: -881.192945935 Eh
Zero-point correction 0.321709 Eh
Thermal correction to Energy 0.340326 Eh
Thermal correction to Enthalpy 0.341270 Eh
Thermal correction to Gibbs Free Energy 0.273304 Eh
Sum of electronic and zero-point Energies -880.871236 Eh
Sum of electronic and thermal Energies -880.852620 Eh
Sum of electronic and thermal Enthalpies -880.851676 Eh
Sum of electronic and thermal Free Energies -880.919641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0223 2.1070 0.6430 2.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5161 -116.4861 -130.0070 1.7442 0.6237 0.9492

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