GENERAL INFO

Title: 000064798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38866
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: -729.498083452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5777 -0.3680 -1.2342 1.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8343 -95.6129 -98.9332 -1.6918 -7.1288 -2.3879

JOB |

Energies

Energy Value Units
SCF Done: -729.498074084 Eh
Zero-point correction 0.247789 Eh
Thermal correction to Energy 0.262590 Eh
Thermal correction to Enthalpy 0.263534 Eh
Thermal correction to Gibbs Free Energy 0.202871 Eh
Sum of electronic and zero-point Energies -729.250285 Eh
Sum of electronic and thermal Energies -729.235484 Eh
Sum of electronic and thermal Enthalpies -729.234540 Eh
Sum of electronic and thermal Free Energies -729.295204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5296 -0.3412 -1.2633 1.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2405 -95.4385 -99.6389 -1.5163 -6.7246 -2.1999

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