GENERAL INFO

Title: 000291701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.597162513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1506 -4.3752 0.8642 6.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4286 -97.9166 -107.5874 37.5125 -3.4501 0.3341

JOB |

Energies

Energy Value Units
SCF Done: -804.597150445 Eh
Zero-point correction 0.251257 Eh
Thermal correction to Energy 0.267031 Eh
Thermal correction to Enthalpy 0.267975 Eh
Thermal correction to Gibbs Free Energy 0.208232 Eh
Sum of electronic and zero-point Energies -804.345894 Eh
Sum of electronic and thermal Energies -804.330120 Eh
Sum of electronic and thermal Enthalpies -804.329175 Eh
Sum of electronic and thermal Free Energies -804.388919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0590 4.4615 0.8584 6.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8978 -99.6038 -107.5744 37.4365 3.4433 -0.3646

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