GENERAL INFO

Title: 000225778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2
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: -728.985011277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.2076 0.0001 0.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4534 -95.9702 -97.1168 0.0021 8.8981 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -728.985259738 Eh
Zero-point correction 0.302156 Eh
Thermal correction to Energy 0.317486 Eh
Thermal correction to Enthalpy 0.318431 Eh
Thermal correction to Gibbs Free Energy 0.258503 Eh
Sum of electronic and zero-point Energies -728.683104 Eh
Sum of electronic and thermal Energies -728.667773 Eh
Sum of electronic and thermal Enthalpies -728.666829 Eh
Sum of electronic and thermal Free Energies -728.726757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2083 0.0001 0.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3916 -96.0069 -102.1748 -0.0056 -11.8839 -0.0043

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