GENERAL INFO

Title: 000182596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 O 2
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: -1151.62515664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4490 -2.7690 -0.1074 2.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2166 -145.3894 -161.5534 12.7712 7.2795 1.6218

JOB |

Energies

Energy Value Units
SCF Done: -1151.62516232 Eh
Zero-point correction 0.464423 Eh
Thermal correction to Energy 0.487936 Eh
Thermal correction to Enthalpy 0.488880 Eh
Thermal correction to Gibbs Free Energy 0.409360 Eh
Sum of electronic and zero-point Energies -1151.160740 Eh
Sum of electronic and thermal Energies -1151.137226 Eh
Sum of electronic and thermal Enthalpies -1151.136282 Eh
Sum of electronic and thermal Free Energies -1151.215802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4421 -2.7721 -0.0096 2.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0383 -145.6625 -161.7200 -12.9705 6.7495 -0.7507

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