GENERAL INFO

Title: 000137042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71318
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: -690.467860969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0331 -4.5445 0.0346 4.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6977 -93.8330 -89.3665 4.4934 -0.1786 0.1759

JOB |

Energies

Energy Value Units
SCF Done: -690.467861435 Eh
Zero-point correction 0.232160 Eh
Thermal correction to Energy 0.246682 Eh
Thermal correction to Enthalpy 0.247626 Eh
Thermal correction to Gibbs Free Energy 0.188342 Eh
Sum of electronic and zero-point Energies -690.235701 Eh
Sum of electronic and thermal Energies -690.221179 Eh
Sum of electronic and thermal Enthalpies -690.220235 Eh
Sum of electronic and thermal Free Energies -690.279519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0271 -4.5460 -0.0130 4.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2241 -93.9660 -89.3648 -3.4457 -0.1731 -0.1545

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