GENERAL INFO

Title: 000219050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O
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: -1075.30493688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1674 1.9720 -0.1779 1.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3887 -140.4958 -160.6615 -23.6824 4.6163 4.2859

JOB |

Energies

Energy Value Units
SCF Done: -1075.30484395 Eh
Zero-point correction 0.434336 Eh
Thermal correction to Energy 0.457183 Eh
Thermal correction to Enthalpy 0.458127 Eh
Thermal correction to Gibbs Free Energy 0.379861 Eh
Sum of electronic and zero-point Energies -1074.870508 Eh
Sum of electronic and thermal Energies -1074.847661 Eh
Sum of electronic and thermal Enthalpies -1074.846717 Eh
Sum of electronic and thermal Free Energies -1074.924983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1784 -1.9771 0.0795 1.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1235 -142.3203 -159.2070 -24.1377 -1.4908 -6.5734

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