GENERAL INFO

Title: 000064502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -654.100289123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1863 -3.8850 0.0007 3.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1130 -95.3282 -98.0502 8.6575 -0.0016 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -654.100257896 Eh
Zero-point correction 0.315939 Eh
Thermal correction to Energy 0.328049 Eh
Thermal correction to Enthalpy 0.328993 Eh
Thermal correction to Gibbs Free Energy 0.278649 Eh
Sum of electronic and zero-point Energies -653.784319 Eh
Sum of electronic and thermal Energies -653.772209 Eh
Sum of electronic and thermal Enthalpies -653.771265 Eh
Sum of electronic and thermal Free Energies -653.821609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0418 3.8890 -0.0007 3.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4822 -96.3943 -98.0500 -8.7130 0.0017 -0.0010

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