GENERAL INFO

Title: 000257986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161340
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: -654.301784337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6629 -0.0418 1.3512 1.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4358 -100.0607 -85.0345 0.2812 -5.5197 3.2496

JOB |

Energies

Energy Value Units
SCF Done: -654.301769725 Eh
Zero-point correction 0.241477 Eh
Thermal correction to Energy 0.254876 Eh
Thermal correction to Enthalpy 0.255820 Eh
Thermal correction to Gibbs Free Energy 0.200200 Eh
Sum of electronic and zero-point Energies -654.060292 Eh
Sum of electronic and thermal Energies -654.046893 Eh
Sum of electronic and thermal Enthalpies -654.045949 Eh
Sum of electronic and thermal Free Energies -654.101570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6628 -1.3143 0.3178 1.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5805 -84.1153 -100.8581 -5.2679 0.8422 -0.0092

Report data Creative Commons License
This HTML file Creative Commons License