GENERAL INFO

Title: 000115599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1076.72348031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0681 -0.2482 1.2263 1.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2387 -151.2499 -152.1020 2.3773 0.7203 4.9845

JOB |

Energies

Energy Value Units
SCF Done: -1076.72339732 Eh
Zero-point correction 0.473978 Eh
Thermal correction to Energy 0.496875 Eh
Thermal correction to Enthalpy 0.497819 Eh
Thermal correction to Gibbs Free Energy 0.418550 Eh
Sum of electronic and zero-point Energies -1076.249419 Eh
Sum of electronic and thermal Energies -1076.226522 Eh
Sum of electronic and thermal Enthalpies -1076.225578 Eh
Sum of electronic and thermal Free Energies -1076.304847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0791 0.1373 1.2342 1.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3699 -151.0158 -152.4903 1.1771 -1.1014 -4.8260

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