GENERAL INFO

Title: 000009681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 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: -1129.63509048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7674 -3.5748 -0.9420 4.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1458 -154.1520 -160.1505 -10.0579 2.9675 3.5916

JOB |

Energies

Energy Value Units
SCF Done: -1129.63508569 Eh
Zero-point correction 0.443596 Eh
Thermal correction to Energy 0.468947 Eh
Thermal correction to Enthalpy 0.469891 Eh
Thermal correction to Gibbs Free Energy 0.387005 Eh
Sum of electronic and zero-point Energies -1129.191489 Eh
Sum of electronic and thermal Energies -1129.166139 Eh
Sum of electronic and thermal Enthalpies -1129.165194 Eh
Sum of electronic and thermal Free Energies -1129.248080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7827 -3.5479 0.9970 4.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1720 -154.1920 -160.1156 9.6158 3.3403 -3.3591

Report data Creative Commons License
This HTML file Creative Commons License