GENERAL INFO

Title: 000091996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60311
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: -729.486053591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5100 3.6572 1.7038 4.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2354 -103.7231 -92.0535 -0.3959 3.0237 2.5875

JOB |

Energies

Energy Value Units
SCF Done: -729.486065743 Eh
Zero-point correction 0.246845 Eh
Thermal correction to Energy 0.261827 Eh
Thermal correction to Enthalpy 0.262771 Eh
Thermal correction to Gibbs Free Energy 0.202662 Eh
Sum of electronic and zero-point Energies -729.239221 Eh
Sum of electronic and thermal Energies -729.224239 Eh
Sum of electronic and thermal Enthalpies -729.223295 Eh
Sum of electronic and thermal Free Energies -729.283404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4990 -3.9992 -0.5438 4.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4057 -97.9545 -97.7241 1.1609 -3.1154 -6.4311

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