GENERAL INFO

Title: 000264977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2
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: -882.397739563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0072 0.0028 0.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.4444 -114.4832 -136.4988 2.7707 24.6135 -1.3134

JOB |

Energies

Energy Value Units
SCF Done: -882.397750923 Eh
Zero-point correction 0.342621 Eh
Thermal correction to Energy 0.363818 Eh
Thermal correction to Enthalpy 0.364763 Eh
Thermal correction to Gibbs Free Energy 0.286578 Eh
Sum of electronic and zero-point Energies -882.055130 Eh
Sum of electronic and thermal Energies -882.033932 Eh
Sum of electronic and thermal Enthalpies -882.032988 Eh
Sum of electronic and thermal Free Energies -882.111173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0073 -0.0025 0.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.3903 -114.6908 -136.3461 -4.2080 24.5666 2.4920

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