GENERAL INFO

Title: 000216982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30N2O
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: -963.594682229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6108 -2.7677 -1.3305 4.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4133 -139.0946 -142.0556 11.6797 0.0011 2.9853

JOB |

Energies

Energy Value Units
SCF Done: -963.594626726 Eh
Zero-point correction 0.465236 Eh
Thermal correction to Energy 0.487431 Eh
Thermal correction to Enthalpy 0.488375 Eh
Thermal correction to Gibbs Free Energy 0.411160 Eh
Sum of electronic and zero-point Energies -963.129390 Eh
Sum of electronic and thermal Energies -963.107195 Eh
Sum of electronic and thermal Enthalpies -963.106251 Eh
Sum of electronic and thermal Free Energies -963.183467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6320 2.6582 -1.4878 4.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1250 -139.3708 -141.6270 12.1642 -1.0423 -3.2561

Report data Creative Commons License
This HTML file Creative Commons License