GENERAL INFO

Title: 000107927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1170.52163733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4754 -1.9369 -1.1551 2.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2871 -149.9144 -157.7493 13.7548 7.7554 -6.6339

JOB |

Energies

Energy Value Units
SCF Done: -1170.52157226 Eh
Zero-point correction 0.436833 Eh
Thermal correction to Energy 0.463491 Eh
Thermal correction to Enthalpy 0.464435 Eh
Thermal correction to Gibbs Free Energy 0.374368 Eh
Sum of electronic and zero-point Energies -1170.084740 Eh
Sum of electronic and thermal Energies -1170.058082 Eh
Sum of electronic and thermal Enthalpies -1170.057138 Eh
Sum of electronic and thermal Free Energies -1170.147204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4261 2.5983 0.5759 2.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4473 -160.3959 -150.9271 -2.2108 -9.4430 -8.5865

Report data Creative Commons License
This HTML file Creative Commons License