GENERAL INFO

Title: 000235463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137312
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: -1173.90191349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4570 5.6758 -0.7393 5.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1251 -168.2076 -157.5089 8.1715 -9.4152 -4.1029

JOB |

Energies

Energy Value Units
SCF Done: -1173.90193289 Eh
Zero-point correction 0.496072 Eh
Thermal correction to Energy 0.520776 Eh
Thermal correction to Enthalpy 0.521721 Eh
Thermal correction to Gibbs Free Energy 0.441502 Eh
Sum of electronic and zero-point Energies -1173.405861 Eh
Sum of electronic and thermal Energies -1173.381157 Eh
Sum of electronic and thermal Enthalpies -1173.380212 Eh
Sum of electronic and thermal Free Energies -1173.460431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5435 5.6781 0.6585 5.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6257 -167.7542 -157.8790 -8.6761 -9.5798 3.8982

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