GENERAL INFO

Title: 000034027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1136.83030370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5410 -0.4545 -0.8567 2.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4581 -149.7201 -172.0239 -3.9319 4.2131 -2.4137

JOB |

Energies

Energy Value Units
SCF Done: -1136.83024577 Eh
Zero-point correction 0.492563 Eh
Thermal correction to Energy 0.519122 Eh
Thermal correction to Enthalpy 0.520066 Eh
Thermal correction to Gibbs Free Energy 0.432429 Eh
Sum of electronic and zero-point Energies -1136.337683 Eh
Sum of electronic and thermal Energies -1136.311124 Eh
Sum of electronic and thermal Enthalpies -1136.310179 Eh
Sum of electronic and thermal Free Energies -1136.397817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5559 -0.6363 0.6775 2.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3396 -151.3017 -170.0613 2.6799 5.7814 6.4261

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