GENERAL INFO

Title: 000135318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 4
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: -996.470308588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0491 2.5123 -1.1720 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9994 -146.5299 -149.7953 15.5845 -10.3584 -0.2790

JOB |

Energies

Energy Value Units
SCF Done: -996.470290376 Eh
Zero-point correction 0.437800 Eh
Thermal correction to Energy 0.463691 Eh
Thermal correction to Enthalpy 0.464636 Eh
Thermal correction to Gibbs Free Energy 0.378988 Eh
Sum of electronic and zero-point Energies -996.032490 Eh
Sum of electronic and thermal Energies -996.006599 Eh
Sum of electronic and thermal Enthalpies -996.005655 Eh
Sum of electronic and thermal Free Energies -996.091302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0566 2.5954 0.9487 4.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9126 -145.7382 -150.4386 -17.1553 -8.1814 -0.6585

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