GENERAL INFO

Title: 000114197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 1 O 2
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: -1135.54023220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1253 1.1057 -0.2871 1.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6552 -157.2736 -160.2291 0.8809 17.0705 5.4833

JOB |

Energies

Energy Value Units
SCF Done: -1135.54005612 Eh
Zero-point correction 0.475543 Eh
Thermal correction to Energy 0.498966 Eh
Thermal correction to Enthalpy 0.499911 Eh
Thermal correction to Gibbs Free Energy 0.421396 Eh
Sum of electronic and zero-point Energies -1135.064513 Eh
Sum of electronic and thermal Energies -1135.041090 Eh
Sum of electronic and thermal Enthalpies -1135.040146 Eh
Sum of electronic and thermal Free Energies -1135.118660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1253 -1.1207 0.2221 1.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5611 -157.8198 -159.6753 0.1177 -17.0587 5.6206

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