GENERAL INFO

Title: 000043667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28141
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: -652.900431000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7709 -0.5408 0.9011 2.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2910 -86.6632 -101.6085 -1.9272 2.6201 -0.5306

JOB |

Energies

Energy Value Units
SCF Done: -652.900435835 Eh
Zero-point correction 0.288307 Eh
Thermal correction to Energy 0.303588 Eh
Thermal correction to Enthalpy 0.304532 Eh
Thermal correction to Gibbs Free Energy 0.246176 Eh
Sum of electronic and zero-point Energies -652.612129 Eh
Sum of electronic and thermal Energies -652.596848 Eh
Sum of electronic and thermal Enthalpies -652.595904 Eh
Sum of electronic and thermal Free Energies -652.654260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7849 -0.4781 0.8926 2.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6698 -86.7561 -101.6278 -1.8418 2.5104 -0.1883

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