GENERAL INFO

Title: 000054569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 1 O 2
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: -1015.48485400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3279 -1.8511 -0.5981 3.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6979 -134.7141 -144.2202 15.3251 1.6112 2.5854

JOB |

Energies

Energy Value Units
SCF Done: -1015.48487798 Eh
Zero-point correction 0.343438 Eh
Thermal correction to Energy 0.364109 Eh
Thermal correction to Enthalpy 0.365053 Eh
Thermal correction to Gibbs Free Energy 0.292696 Eh
Sum of electronic and zero-point Energies -1015.141440 Eh
Sum of electronic and thermal Energies -1015.120769 Eh
Sum of electronic and thermal Enthalpies -1015.119825 Eh
Sum of electronic and thermal Free Energies -1015.192182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0914 2.1951 -0.1034 3.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6284 -137.3157 -144.6519 12.3117 4.1901 0.1319

Report data Creative Commons License
This HTML file Creative Commons License