GENERAL INFO

Title: 000087880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1075.52792874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3305 -3.9105 1.2228 4.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5271 -145.0062 -150.5573 -7.4278 4.8883 2.7660

JOB |

Energies

Energy Value Units
SCF Done: -1075.52785712 Eh
Zero-point correction 0.451016 Eh
Thermal correction to Energy 0.474273 Eh
Thermal correction to Enthalpy 0.475217 Eh
Thermal correction to Gibbs Free Energy 0.397520 Eh
Sum of electronic and zero-point Energies -1075.076841 Eh
Sum of electronic and thermal Energies -1075.053584 Eh
Sum of electronic and thermal Enthalpies -1075.052640 Eh
Sum of electronic and thermal Free Energies -1075.130337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4403 3.6884 1.6291 4.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0556 -144.9710 -150.5280 -7.5378 -6.1280 -1.6063

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