GENERAL INFO

Title: 000270744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NO4
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: -1249.06789206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2140 -2.9900 0.1573 5.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5181 -160.5671 -170.8028 8.6171 -7.1161 -5.7608

JOB |

Energies

Energy Value Units
SCF Done: -1249.06789089 Eh
Zero-point correction 0.492881 Eh
Thermal correction to Energy 0.522242 Eh
Thermal correction to Enthalpy 0.523186 Eh
Thermal correction to Gibbs Free Energy 0.430518 Eh
Sum of electronic and zero-point Energies -1248.575010 Eh
Sum of electronic and thermal Energies -1248.545649 Eh
Sum of electronic and thermal Enthalpies -1248.544705 Eh
Sum of electronic and thermal Free Energies -1248.637373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0753 -3.1801 0.0200 5.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1038 -160.6412 -171.4476 -9.7349 -7.0947 4.5938

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