GENERAL INFO

Title: 000056585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 1 O 3
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: -1129.86817956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3734 0.2118 1.2584 2.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7822 -138.1923 -141.4444 10.2385 1.7477 17.6662

JOB |

Energies

Energy Value Units
SCF Done: -1129.86818388 Eh
Zero-point correction 0.375051 Eh
Thermal correction to Energy 0.397629 Eh
Thermal correction to Enthalpy 0.398573 Eh
Thermal correction to Gibbs Free Energy 0.321421 Eh
Sum of electronic and zero-point Energies -1129.493133 Eh
Sum of electronic and thermal Energies -1129.470555 Eh
Sum of electronic and thermal Enthalpies -1129.469611 Eh
Sum of electronic and thermal Free Energies -1129.546763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4084 -0.1095 -1.2030 2.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5095 -133.0132 -143.8297 -5.9123 -2.1662 -17.3575

Report data Creative Commons License
This HTML file Creative Commons License