GENERAL INFO

Title: 000022810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16473
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: -729.508089689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4633 0.7420 -1.0858 1.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3899 -93.1625 -101.4081 2.4541 -5.5898 -2.5031

JOB |

Energies

Energy Value Units
SCF Done: -729.508115764 Eh
Zero-point correction 0.247296 Eh
Thermal correction to Energy 0.262319 Eh
Thermal correction to Enthalpy 0.263263 Eh
Thermal correction to Gibbs Free Energy 0.203363 Eh
Sum of electronic and zero-point Energies -729.260820 Eh
Sum of electronic and thermal Energies -729.245797 Eh
Sum of electronic and thermal Enthalpies -729.244852 Eh
Sum of electronic and thermal Free Energies -729.304753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4588 -1.1572 -0.6286 1.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1975 -92.9600 -101.6770 4.4992 3.8188 -1.8625

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