GENERAL INFO

Title: 000201240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -690.394236119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6048 2.4036 -1.1912 2.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7432 -82.0365 -91.3900 9.0861 -4.6237 -4.7248

JOB |

Energies

Energy Value Units
SCF Done: -690.394234771 Eh
Zero-point correction 0.235660 Eh
Thermal correction to Energy 0.248528 Eh
Thermal correction to Enthalpy 0.249472 Eh
Thermal correction to Gibbs Free Energy 0.193868 Eh
Sum of electronic and zero-point Energies -690.158575 Eh
Sum of electronic and thermal Energies -690.145707 Eh
Sum of electronic and thermal Enthalpies -690.144762 Eh
Sum of electronic and thermal Free Energies -690.200366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6165 -2.6662 0.2700 2.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6636 -80.0367 -93.3399 -9.7278 1.0926 -0.5052

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