GENERAL INFO

Title: 000084879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55077
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: -1246.59678345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4545 -1.6840 0.7646 3.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1522 -151.2733 -164.5439 5.3536 -17.6862 -0.3056

JOB |

Energies

Energy Value Units
SCF Done: -1246.59680311 Eh
Zero-point correction 0.452349 Eh
Thermal correction to Energy 0.477425 Eh
Thermal correction to Enthalpy 0.478370 Eh
Thermal correction to Gibbs Free Energy 0.400220 Eh
Sum of electronic and zero-point Energies -1246.144454 Eh
Sum of electronic and thermal Energies -1246.119378 Eh
Sum of electronic and thermal Enthalpies -1246.118434 Eh
Sum of electronic and thermal Free Energies -1246.196583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4435 1.6733 0.8353 3.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6913 -151.5750 -164.6063 4.8955 17.8385 0.6249

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