GENERAL INFO

Title: 000030459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1061.65195549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5572 -0.7374 -0.5976 1.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0833 -152.4761 -149.4194 4.5121 0.3224 0.6105

JOB |

Energies

Energy Value Units
SCF Done: -1061.65194932 Eh
Zero-point correction 0.492296 Eh
Thermal correction to Energy 0.516360 Eh
Thermal correction to Enthalpy 0.517304 Eh
Thermal correction to Gibbs Free Energy 0.436746 Eh
Sum of electronic and zero-point Energies -1061.159654 Eh
Sum of electronic and thermal Energies -1061.135590 Eh
Sum of electronic and thermal Enthalpies -1061.134646 Eh
Sum of electronic and thermal Free Energies -1061.215204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5173 -0.7519 0.6143 1.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8229 -152.9781 -149.4022 -4.7031 0.5459 -0.4744

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