GENERAL INFO

Title: 000249273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2
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: -729.468270251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9447 3.0141 -0.0717 3.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4836 -93.4516 -102.0906 5.2508 0.8568 -2.9511

JOB |

Energies

Energy Value Units
SCF Done: -729.468193837 Eh
Zero-point correction 0.245113 Eh
Thermal correction to Energy 0.260108 Eh
Thermal correction to Enthalpy 0.261052 Eh
Thermal correction to Gibbs Free Energy 0.202063 Eh
Sum of electronic and zero-point Energies -729.223081 Eh
Sum of electronic and thermal Energies -729.208086 Eh
Sum of electronic and thermal Enthalpies -729.207142 Eh
Sum of electronic and thermal Free Energies -729.266131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2372 3.1473 -0.1542 3.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9048 -94.1638 -102.4359 -2.0118 -0.7522 2.4483

Report data Creative Commons License
This HTML file Creative Commons License