GENERAL INFO

Title: 000155467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 4
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: -1131.33741687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8132 -0.3338 -0.3013 3.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3254 -139.1190 -147.8584 -1.9939 -8.0278 8.7967

JOB |

Energies

Energy Value Units
SCF Done: -1131.33744935 Eh
Zero-point correction 0.409858 Eh
Thermal correction to Energy 0.435671 Eh
Thermal correction to Enthalpy 0.436616 Eh
Thermal correction to Gibbs Free Energy 0.349973 Eh
Sum of electronic and zero-point Energies -1130.927591 Eh
Sum of electronic and thermal Energies -1130.901778 Eh
Sum of electronic and thermal Enthalpies -1130.900834 Eh
Sum of electronic and thermal Free Energies -1130.987477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7033 0.3189 -0.9630 3.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6921 -153.3181 -136.9987 5.2388 -11.1137 5.4699

Report data Creative Commons License
This HTML file Creative Commons License