GENERAL INFO

Title: 000004095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 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: -945.083415962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0240 1.6123 2.9601 3.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3723 -133.3498 -141.5172 1.5491 -2.8557 1.6626

JOB |

Energies

Energy Value Units
SCF Done: -945.083415763 Eh
Zero-point correction 0.424239 Eh
Thermal correction to Energy 0.448073 Eh
Thermal correction to Enthalpy 0.449017 Eh
Thermal correction to Gibbs Free Energy 0.370142 Eh
Sum of electronic and zero-point Energies -944.659177 Eh
Sum of electronic and thermal Energies -944.635343 Eh
Sum of electronic and thermal Enthalpies -944.634399 Eh
Sum of electronic and thermal Free Energies -944.713274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1098 -1.6513 -2.9364 3.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5454 -133.7376 -141.5592 -1.2222 3.6742 1.1824

Report data Creative Commons License
This HTML file Creative Commons License