GENERAL INFO

Title: 000007194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 2
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: -729.495868721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5822 -1.6884 -0.8454 1.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5503 -93.7101 -99.9246 9.9179 3.1912 -1.2107

JOB |

Energies

Energy Value Units
SCF Done: -729.495863395 Eh
Zero-point correction 0.247893 Eh
Thermal correction to Energy 0.262652 Eh
Thermal correction to Enthalpy 0.263597 Eh
Thermal correction to Gibbs Free Energy 0.202603 Eh
Sum of electronic and zero-point Energies -729.247970 Eh
Sum of electronic and thermal Energies -729.233211 Eh
Sum of electronic and thermal Enthalpies -729.232267 Eh
Sum of electronic and thermal Free Energies -729.293260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5591 1.6866 0.8645 1.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3549 -93.6584 -100.0874 -9.8483 -3.0851 -1.3582

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