GENERAL INFO

Title: 000078603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52999
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: -729.507087788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9837 0.9147 -0.1044 2.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2487 -84.7585 -104.5241 -0.1433 2.7817 -0.2563

JOB |

Energies

Energy Value Units
SCF Done: -729.507061876 Eh
Zero-point correction 0.248407 Eh
Thermal correction to Energy 0.262971 Eh
Thermal correction to Enthalpy 0.263915 Eh
Thermal correction to Gibbs Free Energy 0.204902 Eh
Sum of electronic and zero-point Energies -729.258655 Eh
Sum of electronic and thermal Energies -729.244091 Eh
Sum of electronic and thermal Enthalpies -729.243147 Eh
Sum of electronic and thermal Free Energies -729.302160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9481 -0.9878 0.1068 2.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2944 -84.6645 -104.4607 0.0852 -2.9984 -0.0218

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