GENERAL INFO

Title: 000164917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104072
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: -959.968914375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0786 2.0086 3.2268 4.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7733 -127.3836 -137.9691 5.6168 -9.6352 6.3120

JOB |

Energies

Energy Value Units
SCF Done: -959.968924424 Eh
Zero-point correction 0.394819 Eh
Thermal correction to Energy 0.416875 Eh
Thermal correction to Enthalpy 0.417819 Eh
Thermal correction to Gibbs Free Energy 0.342889 Eh
Sum of electronic and zero-point Energies -959.574105 Eh
Sum of electronic and thermal Energies -959.552049 Eh
Sum of electronic and thermal Enthalpies -959.551105 Eh
Sum of electronic and thermal Free Energies -959.626036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7828 3.3947 -2.0170 4.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4681 -140.8943 -127.7442 -7.9110 -3.9306 -6.6580

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