GENERAL INFO

Title: 000239137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2
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: -1002.52757321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4767 -2.6934 0.1539 2.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8396 -141.6772 -143.7102 0.0058 -3.8120 -4.0537

JOB |

Energies

Energy Value Units
SCF Done: -1002.52757569 Eh
Zero-point correction 0.472990 Eh
Thermal correction to Energy 0.498372 Eh
Thermal correction to Enthalpy 0.499316 Eh
Thermal correction to Gibbs Free Energy 0.415631 Eh
Sum of electronic and zero-point Energies -1002.054586 Eh
Sum of electronic and thermal Energies -1002.029204 Eh
Sum of electronic and thermal Enthalpies -1002.028260 Eh
Sum of electronic and thermal Free Energies -1002.111945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5179 -2.6900 -0.0502 2.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6091 -141.5918 -144.2107 0.1613 -2.8097 3.9300

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