GENERAL INFO

Title: 000070417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3
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: -938.870786081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8733 0.7624 -2.7868 3.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9282 -138.1185 -132.1048 7.0203 -10.5288 9.6688

JOB |

Energies

Energy Value Units
SCF Done: -938.870732790 Eh
Zero-point correction 0.382689 Eh
Thermal correction to Energy 0.404357 Eh
Thermal correction to Enthalpy 0.405301 Eh
Thermal correction to Gibbs Free Energy 0.329707 Eh
Sum of electronic and zero-point Energies -938.488044 Eh
Sum of electronic and thermal Energies -938.466376 Eh
Sum of electronic and thermal Enthalpies -938.465432 Eh
Sum of electronic and thermal Free Energies -938.541025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6712 -0.7881 -2.9054 3.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0557 -138.3934 -134.0057 5.9947 10.2305 -10.9763

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