GENERAL INFO

Title: 000182809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1107.16357056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1502 3.8278 -0.7300 7.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3887 -154.3890 -162.4480 7.8384 4.2051 6.4895

JOB |

Energies

Energy Value Units
SCF Done: -1107.16360262 Eh
Zero-point correction 0.399620 Eh
Thermal correction to Energy 0.420529 Eh
Thermal correction to Enthalpy 0.421473 Eh
Thermal correction to Gibbs Free Energy 0.348947 Eh
Sum of electronic and zero-point Energies -1106.763983 Eh
Sum of electronic and thermal Energies -1106.743074 Eh
Sum of electronic and thermal Enthalpies -1106.742129 Eh
Sum of electronic and thermal Free Energies -1106.814656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1413 -3.8646 0.5969 7.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1182 -154.9079 -162.3152 -8.7804 -3.7253 6.5718

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