GENERAL INFO

Title: 000147695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 4 O 1
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: -1071.71766770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0411 -0.7712 1.8413 4.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7652 -131.9921 -154.7799 -8.1506 -2.3348 3.8731

JOB |

Energies

Energy Value Units
SCF Done: -1071.71764943 Eh
Zero-point correction 0.447179 Eh
Thermal correction to Energy 0.472755 Eh
Thermal correction to Enthalpy 0.473699 Eh
Thermal correction to Gibbs Free Energy 0.389664 Eh
Sum of electronic and zero-point Energies -1071.270470 Eh
Sum of electronic and thermal Energies -1071.244894 Eh
Sum of electronic and thermal Enthalpies -1071.243950 Eh
Sum of electronic and thermal Free Energies -1071.327986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0130 0.8709 1.8582 4.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0406 -132.4640 -154.8995 -7.9505 2.7010 -3.8531

Report data Creative Commons License
This HTML file Creative Commons License