GENERAL INFO

Title: 000064289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1170.39061666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3971 -2.2548 0.6489 2.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6119 -152.2459 -159.5587 -7.6984 8.9879 8.8926

JOB |

Energies

Energy Value Units
SCF Done: -1170.39061265 Eh
Zero-point correction 0.430658 Eh
Thermal correction to Energy 0.452725 Eh
Thermal correction to Enthalpy 0.453670 Eh
Thermal correction to Gibbs Free Energy 0.379084 Eh
Sum of electronic and zero-point Energies -1169.959954 Eh
Sum of electronic and thermal Energies -1169.937887 Eh
Sum of electronic and thermal Enthalpies -1169.936943 Eh
Sum of electronic and thermal Free Energies -1170.011529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3699 1.9991 -1.2376 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5307 -148.2260 -163.5025 4.9934 -10.5588 5.7840

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