GENERAL INFO

Title: 000084496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 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: -959.911349020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8702 -1.6039 -0.1040 1.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7728 -134.5952 -138.6934 18.6076 -7.7697 -8.2937

JOB |

Energies

Energy Value Units
SCF Done: -959.911304705 Eh
Zero-point correction 0.396453 Eh
Thermal correction to Energy 0.415771 Eh
Thermal correction to Enthalpy 0.416715 Eh
Thermal correction to Gibbs Free Energy 0.348229 Eh
Sum of electronic and zero-point Energies -959.514852 Eh
Sum of electronic and thermal Energies -959.495534 Eh
Sum of electronic and thermal Enthalpies -959.494590 Eh
Sum of electronic and thermal Free Energies -959.563076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8876 1.5366 -0.4375 1.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7344 -131.2153 -142.4397 20.2994 2.4786 5.8354

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