GENERAL INFO

Title: 000153659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 3 O 1
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: -1132.87495269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4113 0.6144 -1.9263 4.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9388 -168.7336 -150.0296 6.9052 5.8818 2.1950

JOB |

Energies

Energy Value Units
SCF Done: -1132.87493850 Eh
Zero-point correction 0.496832 Eh
Thermal correction to Energy 0.521587 Eh
Thermal correction to Enthalpy 0.522531 Eh
Thermal correction to Gibbs Free Energy 0.439651 Eh
Sum of electronic and zero-point Energies -1132.378106 Eh
Sum of electronic and thermal Energies -1132.353352 Eh
Sum of electronic and thermal Enthalpies -1132.352408 Eh
Sum of electronic and thermal Free Energies -1132.435288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4595 -0.0176 -1.9137 4.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6417 -164.3106 -153.8348 8.2882 2.6905 8.2828

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