GENERAL INFO

Title: 000163309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -652.898337123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7142 1.5215 -2.5300 3.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6162 -93.7009 -96.3202 0.3907 -9.4422 4.4487

JOB |

Energies

Energy Value Units
SCF Done: -652.898384358 Eh
Zero-point correction 0.291067 Eh
Thermal correction to Energy 0.304434 Eh
Thermal correction to Enthalpy 0.305378 Eh
Thermal correction to Gibbs Free Energy 0.250509 Eh
Sum of electronic and zero-point Energies -652.607318 Eh
Sum of electronic and thermal Energies -652.593951 Eh
Sum of electronic and thermal Enthalpies -652.593006 Eh
Sum of electronic and thermal Free Energies -652.647875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9192 0.1710 2.8184 3.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2716 -91.8913 -98.6977 4.0718 9.0489 0.5626

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