GENERAL INFO

Title: 000094280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -886.001687187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4609 0.8420 0.3534 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4459 -127.6614 -138.0219 -4.2988 -1.6672 1.4199

JOB |

Energies

Energy Value Units
SCF Done: -886.001705690 Eh
Zero-point correction 0.412551 Eh
Thermal correction to Energy 0.433506 Eh
Thermal correction to Enthalpy 0.434450 Eh
Thermal correction to Gibbs Free Energy 0.363313 Eh
Sum of electronic and zero-point Energies -885.589154 Eh
Sum of electronic and thermal Energies -885.568200 Eh
Sum of electronic and thermal Enthalpies -885.567255 Eh
Sum of electronic and thermal Free Energies -885.638392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4491 -0.9261 0.1858 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2281 -127.4009 -138.0551 -4.6713 0.4270 -1.3559

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