GENERAL INFO

Title: 000018578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 3
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: -1173.84437732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2230 -0.4620 4.0100 4.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5359 -152.5512 -161.9732 -3.7880 -0.1130 3.5135

JOB |

Energies

Energy Value Units
SCF Done: -1173.84426762 Eh
Zero-point correction 0.488062 Eh
Thermal correction to Energy 0.515674 Eh
Thermal correction to Enthalpy 0.516618 Eh
Thermal correction to Gibbs Free Energy 0.430269 Eh
Sum of electronic and zero-point Energies -1173.356206 Eh
Sum of electronic and thermal Energies -1173.328594 Eh
Sum of electronic and thermal Enthalpies -1173.327650 Eh
Sum of electronic and thermal Free Energies -1173.413999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5993 -0.9202 -3.6922 4.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8270 -151.7178 -163.1004 3.6576 1.2307 0.0744

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