GENERAL INFO

Title: 000299114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NO3
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: -1173.88812764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0924 -0.0598 -1.5448 4.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8731 -155.8204 -159.0889 2.7539 -3.3840 -5.0495

JOB |

Energies

Energy Value Units
SCF Done: -1173.88811653 Eh
Zero-point correction 0.488528 Eh
Thermal correction to Energy 0.516072 Eh
Thermal correction to Enthalpy 0.517016 Eh
Thermal correction to Gibbs Free Energy 0.429520 Eh
Sum of electronic and zero-point Energies -1173.399589 Eh
Sum of electronic and thermal Energies -1173.372044 Eh
Sum of electronic and thermal Enthalpies -1173.371100 Eh
Sum of electronic and thermal Free Energies -1173.458596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9826 -0.5111 1.7372 4.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8923 -153.2244 -162.3746 -4.1309 2.3682 -2.5930

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