GENERAL INFO

Title: 000219371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128936
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: -654.344316949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2408 0.7783 2.2204 3.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1127 -89.8562 -94.1232 7.1353 10.8176 5.0847

JOB |

Energies

Energy Value Units
SCF Done: -654.344372488 Eh
Zero-point correction 0.242009 Eh
Thermal correction to Energy 0.255480 Eh
Thermal correction to Enthalpy 0.256424 Eh
Thermal correction to Gibbs Free Energy 0.200097 Eh
Sum of electronic and zero-point Energies -654.102364 Eh
Sum of electronic and thermal Energies -654.088892 Eh
Sum of electronic and thermal Enthalpies -654.087948 Eh
Sum of electronic and thermal Free Energies -654.144276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3377 1.9959 1.0532 3.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1443 -86.7268 -96.4513 11.7786 2.9559 0.6084

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