GENERAL INFO

Title: 000173878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 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: -1152.85680153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7566 0.0369 0.6145 2.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4074 -146.3308 -172.1944 -1.8794 -7.2010 0.7126

JOB |

Energies

Energy Value Units
SCF Done: -1152.85677659 Eh
Zero-point correction 0.481056 Eh
Thermal correction to Energy 0.507933 Eh
Thermal correction to Enthalpy 0.508877 Eh
Thermal correction to Gibbs Free Energy 0.423718 Eh
Sum of electronic and zero-point Energies -1152.375720 Eh
Sum of electronic and thermal Energies -1152.348844 Eh
Sum of electronic and thermal Enthalpies -1152.347900 Eh
Sum of electronic and thermal Free Energies -1152.433058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7352 0.0628 -0.7014 2.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7430 -146.3773 -172.4871 2.7659 -5.9691 1.7215

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