GENERAL INFO

Title: 000251472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O3
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: -728.539314488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5066 3.0335 -1.5139 3.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9684 -89.7189 -100.1634 0.7406 5.4773 0.1839

JOB |

Energies

Energy Value Units
SCF Done: -728.539252789 Eh
Zero-point correction 0.240318 Eh
Thermal correction to Energy 0.255066 Eh
Thermal correction to Enthalpy 0.256010 Eh
Thermal correction to Gibbs Free Energy 0.196379 Eh
Sum of electronic and zero-point Energies -728.298935 Eh
Sum of electronic and thermal Energies -728.284187 Eh
Sum of electronic and thermal Enthalpies -728.283242 Eh
Sum of electronic and thermal Free Energies -728.342873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5139 2.7456 -1.9834 3.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0494 -90.5298 -100.2549 1.7459 4.3709 -1.2125

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