GENERAL INFO

Title: 000057814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 4
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: -1246.69062318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3482 -1.7016 0.3080 5.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3194 -163.4172 -169.0231 7.4162 -2.5996 -2.9592

JOB |

Energies

Energy Value Units
SCF Done: -1246.69059766 Eh
Zero-point correction 0.448353 Eh
Thermal correction to Energy 0.477506 Eh
Thermal correction to Enthalpy 0.478450 Eh
Thermal correction to Gibbs Free Energy 0.383622 Eh
Sum of electronic and zero-point Energies -1246.242245 Eh
Sum of electronic and thermal Energies -1246.213092 Eh
Sum of electronic and thermal Enthalpies -1246.212148 Eh
Sum of electronic and thermal Free Energies -1246.306976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3610 1.6321 -0.4362 5.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2981 -163.7804 -168.7481 -7.1537 2.8724 -3.2104

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