GENERAL INFO

Title: 000100770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 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: -1096.13532680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0433 -0.5604 2.2053 3.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2086 -145.3747 -159.7499 0.4372 -8.1004 1.7836

JOB |

Energies

Energy Value Units
SCF Done: -1096.13527475 Eh
Zero-point correction 0.430726 Eh
Thermal correction to Energy 0.453645 Eh
Thermal correction to Enthalpy 0.454589 Eh
Thermal correction to Gibbs Free Energy 0.376465 Eh
Sum of electronic and zero-point Energies -1095.704549 Eh
Sum of electronic and thermal Energies -1095.681630 Eh
Sum of electronic and thermal Enthalpies -1095.680686 Eh
Sum of electronic and thermal Free Energies -1095.758809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0217 -0.3871 -2.2612 3.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3011 -145.2010 -159.7861 0.0932 -8.2641 -0.8725

Report data Creative Commons License
This HTML file Creative Commons License