GENERAL INFO

Title: 000094175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1035.05551778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3549 -3.8143 2.7963 5.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1991 -139.3118 -151.8791 18.0063 -0.2786 2.5638

JOB |

Energies

Energy Value Units
SCF Done: -1035.05547915 Eh
Zero-point correction 0.400206 Eh
Thermal correction to Energy 0.421417 Eh
Thermal correction to Enthalpy 0.422361 Eh
Thermal correction to Gibbs Free Energy 0.347915 Eh
Sum of electronic and zero-point Energies -1034.655273 Eh
Sum of electronic and thermal Energies -1034.634063 Eh
Sum of electronic and thermal Enthalpies -1034.633118 Eh
Sum of electronic and thermal Free Energies -1034.707565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6182 3.8569 2.4869 5.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0505 -136.8517 -150.9534 19.3750 -1.9578 -4.5145

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