GENERAL INFO

Title: 000042074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 2 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: -1074.06964282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2793 -1.6969 -2.7491 5.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7127 -140.5665 -160.0650 -8.2988 -6.1124 -2.0349

JOB |

Energies

Energy Value Units
SCF Done: -1074.06961626 Eh
Zero-point correction 0.413490 Eh
Thermal correction to Energy 0.435378 Eh
Thermal correction to Enthalpy 0.436322 Eh
Thermal correction to Gibbs Free Energy 0.361997 Eh
Sum of electronic and zero-point Energies -1073.656126 Eh
Sum of electronic and thermal Energies -1073.634239 Eh
Sum of electronic and thermal Enthalpies -1073.633294 Eh
Sum of electronic and thermal Free Energies -1073.707619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3607 -1.5760 -2.6924 5.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8326 -139.8709 -160.0360 -8.2455 -6.5570 -2.2054

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