GENERAL INFO

Title: 000258459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O
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: -654.317888694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1235 1.5435 -0.5336 1.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2139 -80.5308 -93.1887 -6.1003 -0.9515 -7.9721

JOB |

Energies

Energy Value Units
SCF Done: -654.317856622 Eh
Zero-point correction 0.241595 Eh
Thermal correction to Energy 0.255857 Eh
Thermal correction to Enthalpy 0.256801 Eh
Thermal correction to Gibbs Free Energy 0.199257 Eh
Sum of electronic and zero-point Energies -654.076262 Eh
Sum of electronic and thermal Energies -654.062000 Eh
Sum of electronic and thermal Enthalpies -654.061056 Eh
Sum of electronic and thermal Free Energies -654.118599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0230 -1.6375 -0.0057 1.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7507 -78.1480 -97.1723 6.1788 2.1359 -2.9634

Report data Creative Commons License
This HTML file Creative Commons License