GENERAL INFO

Title: 000184336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 3 O 3
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: -1318.81628659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0751 -4.4929 1.4096 5.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1524 -177.4701 -178.3749 -2.2152 -3.0514 3.6621

JOB |

Energies

Energy Value Units
SCF Done: -1318.81623864 Eh
Zero-point correction 0.455604 Eh
Thermal correction to Energy 0.485424 Eh
Thermal correction to Enthalpy 0.486368 Eh
Thermal correction to Gibbs Free Energy 0.392171 Eh
Sum of electronic and zero-point Energies -1318.360634 Eh
Sum of electronic and thermal Energies -1318.330814 Eh
Sum of electronic and thermal Enthalpies -1318.329870 Eh
Sum of electronic and thermal Free Energies -1318.424068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9346 3.5834 3.1454 5.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7800 -174.6907 -180.8897 -2.5141 3.7687 -2.4977

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