GENERAL INFO

Title: 000061117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 1 O 1
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: -1060.39632564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6155 0.0993 0.7846 1.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7497 -150.2680 -153.3289 10.3226 6.9010 3.6047

JOB |

Energies

Energy Value Units
SCF Done: -1060.39625677 Eh
Zero-point correction 0.472272 Eh
Thermal correction to Energy 0.494398 Eh
Thermal correction to Enthalpy 0.495342 Eh
Thermal correction to Gibbs Free Energy 0.420633 Eh
Sum of electronic and zero-point Energies -1059.923985 Eh
Sum of electronic and thermal Energies -1059.901859 Eh
Sum of electronic and thermal Enthalpies -1059.900915 Eh
Sum of electronic and thermal Free Energies -1059.975624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6209 -0.0815 -0.7823 1.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7617 -150.3881 -153.2347 -10.2027 -7.0871 3.6605

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