GENERAL INFO

Title: 000102638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1000.42640686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0935 0.3605 2.6474 3.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9859 -142.4334 -142.4655 -0.2857 -0.9580 -7.6214

JOB |

Energies

Energy Value Units
SCF Done: -1000.42622939 Eh
Zero-point correction 0.447454 Eh
Thermal correction to Energy 0.470071 Eh
Thermal correction to Enthalpy 0.471015 Eh
Thermal correction to Gibbs Free Energy 0.395732 Eh
Sum of electronic and zero-point Energies -999.978775 Eh
Sum of electronic and thermal Energies -999.956158 Eh
Sum of electronic and thermal Enthalpies -999.955214 Eh
Sum of electronic and thermal Free Energies -1000.030497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9236 -0.4830 2.7538 3.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2888 -142.6565 -142.1469 0.7591 -0.3659 7.3482

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