GENERAL INFO

Title: 000017394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -925.224292628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5201 2.9093 -1.3634 3.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4211 -147.2679 -134.4886 0.8693 -3.4827 6.8426

JOB |

Energies

Energy Value Units
SCF Done: -925.224365553 Eh
Zero-point correction 0.436951 Eh
Thermal correction to Energy 0.461104 Eh
Thermal correction to Enthalpy 0.462048 Eh
Thermal correction to Gibbs Free Energy 0.382700 Eh
Sum of electronic and zero-point Energies -924.787415 Eh
Sum of electronic and thermal Energies -924.763262 Eh
Sum of electronic and thermal Enthalpies -924.762318 Eh
Sum of electronic and thermal Free Energies -924.841666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3747 -2.8435 -1.6319 3.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3297 -146.3665 -135.7943 -0.5622 3.1403 -7.4567

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