GENERAL INFO

Title: 000231649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27NO2
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: -1134.46229501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0192 -4.1831 0.2877 5.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5196 -151.4630 -147.8548 19.0561 1.2340 -1.3753

JOB |

Energies

Energy Value Units
SCF Done: -1134.46234035 Eh
Zero-point correction 0.451147 Eh
Thermal correction to Energy 0.475121 Eh
Thermal correction to Enthalpy 0.476065 Eh
Thermal correction to Gibbs Free Energy 0.397638 Eh
Sum of electronic and zero-point Energies -1134.011193 Eh
Sum of electronic and thermal Energies -1133.987220 Eh
Sum of electronic and thermal Enthalpies -1133.986276 Eh
Sum of electronic and thermal Free Energies -1134.064702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2917 -2.1543 -1.0427 5.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2485 -141.2947 -148.1067 -4.9489 -3.4627 0.0741

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