GENERAL INFO

Title: 000150601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 3
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: -804.622615381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2956 -0.1639 -0.3399 1.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6185 -97.4290 -105.0665 -6.0862 -8.5998 10.6542

JOB |

Energies

Energy Value Units
SCF Done: -804.622572297 Eh
Zero-point correction 0.252230 Eh
Thermal correction to Energy 0.267250 Eh
Thermal correction to Enthalpy 0.268194 Eh
Thermal correction to Gibbs Free Energy 0.209604 Eh
Sum of electronic and zero-point Energies -804.370342 Eh
Sum of electronic and thermal Energies -804.355322 Eh
Sum of electronic and thermal Enthalpies -804.354378 Eh
Sum of electronic and thermal Free Energies -804.412968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2928 0.2057 -0.3278 1.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5905 -95.2836 -107.3637 -7.1192 7.8509 -9.4893

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