GENERAL INFO

Title: 000059055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1247.87456661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4704 3.1975 5.7377 6.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7622 -169.4877 -167.7561 9.3430 9.2170 -9.6272

JOB |

Energies

Energy Value Units
SCF Done: -1247.87449482 Eh
Zero-point correction 0.478524 Eh
Thermal correction to Energy 0.502725 Eh
Thermal correction to Enthalpy 0.503669 Eh
Thermal correction to Gibbs Free Energy 0.422510 Eh
Sum of electronic and zero-point Energies -1247.395971 Eh
Sum of electronic and thermal Energies -1247.371770 Eh
Sum of electronic and thermal Enthalpies -1247.370826 Eh
Sum of electronic and thermal Free Energies -1247.451984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5299 2.6299 -6.0042 6.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1075 -167.2834 -169.0338 -8.6297 10.2199 9.1629

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