GENERAL INFO

Title: 000055647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1074.36956952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4616 -6.2257 -2.3031 6.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1416 -151.4321 -151.9551 -7.9644 -5.0721 4.5956

JOB |

Energies

Energy Value Units
SCF Done: -1074.36959726 Eh
Zero-point correction 0.428482 Eh
Thermal correction to Energy 0.451965 Eh
Thermal correction to Enthalpy 0.452909 Eh
Thermal correction to Gibbs Free Energy 0.371954 Eh
Sum of electronic and zero-point Energies -1073.941116 Eh
Sum of electronic and thermal Energies -1073.917632 Eh
Sum of electronic and thermal Enthalpies -1073.916688 Eh
Sum of electronic and thermal Free Energies -1073.997643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0095 6.2115 -2.1598 6.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6365 -155.7417 -152.1879 -2.3355 5.7736 -2.9344

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