GENERAL INFO

Title: 000056844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36256
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: -1075.54521394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7010 -0.9948 0.3675 2.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9495 -129.5013 -147.7567 4.0313 9.7935 -1.5778

JOB |

Energies

Energy Value Units
SCF Done: -1075.54521753 Eh
Zero-point correction 0.446378 Eh
Thermal correction to Energy 0.472498 Eh
Thermal correction to Enthalpy 0.473442 Eh
Thermal correction to Gibbs Free Energy 0.384493 Eh
Sum of electronic and zero-point Energies -1075.098840 Eh
Sum of electronic and thermal Energies -1075.072719 Eh
Sum of electronic and thermal Enthalpies -1075.071775 Eh
Sum of electronic and thermal Free Energies -1075.160725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5545 -1.1662 -0.4919 2.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4381 -131.9040 -146.8566 -9.5058 8.5613 4.0385

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