GENERAL INFO

Title: 000142309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -883.599414985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2699 0.0000 1.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6783 -133.8872 -129.7033 0.0003 -4.1509 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -883.599387643 Eh
Zero-point correction 0.373758 Eh
Thermal correction to Energy 0.390403 Eh
Thermal correction to Enthalpy 0.391347 Eh
Thermal correction to Gibbs Free Energy 0.329562 Eh
Sum of electronic and zero-point Energies -883.225630 Eh
Sum of electronic and thermal Energies -883.208985 Eh
Sum of electronic and thermal Enthalpies -883.208040 Eh
Sum of electronic and thermal Free Energies -883.269826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2699 0.0000 1.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5897 -133.7715 -129.7931 0.0001 4.0624 0.0000

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