GENERAL INFO

Title: 000292363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32N2O
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: -1002.78111711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7306 2.2603 3.5925 6.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9656 -146.7050 -149.6131 19.0270 14.3720 -4.2262

JOB |

Energies

Energy Value Units
SCF Done: -1002.78101129 Eh
Zero-point correction 0.486309 Eh
Thermal correction to Energy 0.512988 Eh
Thermal correction to Enthalpy 0.513932 Eh
Thermal correction to Gibbs Free Energy 0.424769 Eh
Sum of electronic and zero-point Energies -1002.294702 Eh
Sum of electronic and thermal Energies -1002.268024 Eh
Sum of electronic and thermal Enthalpies -1002.267079 Eh
Sum of electronic and thermal Free Energies -1002.356242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7849 1.8367 3.7595 6.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3534 -145.1472 -150.4364 17.6639 17.5244 -3.4336

Report data Creative Commons License
This HTML file Creative Commons License