GENERAL INFO

Title: 000276871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O3
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: -727.336001063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9886 5.3596 3.4211 7.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8593 -96.2297 -99.0051 -3.4299 -15.9009 1.3772

JOB |

Energies

Energy Value Units
SCF Done: -727.335981666 Eh
Zero-point correction 0.219164 Eh
Thermal correction to Energy 0.232028 Eh
Thermal correction to Enthalpy 0.232972 Eh
Thermal correction to Gibbs Free Energy 0.180166 Eh
Sum of electronic and zero-point Energies -727.116818 Eh
Sum of electronic and thermal Energies -727.103954 Eh
Sum of electronic and thermal Enthalpies -727.103010 Eh
Sum of electronic and thermal Free Energies -727.155816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6559 -5.3828 -3.6517 7.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9260 -97.0768 -99.5054 2.3439 15.8763 0.2351

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