GENERAL INFO

Title: 000099595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63369
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: -690.436823540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7539 -3.4630 -0.4172 4.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4508 -77.9781 -89.0045 -13.3675 9.3014 -0.7593

JOB |

Energies

Energy Value Units
SCF Done: -690.436828922 Eh
Zero-point correction 0.232975 Eh
Thermal correction to Energy 0.247514 Eh
Thermal correction to Enthalpy 0.248458 Eh
Thermal correction to Gibbs Free Energy 0.191046 Eh
Sum of electronic and zero-point Energies -690.203854 Eh
Sum of electronic and thermal Energies -690.189315 Eh
Sum of electronic and thermal Enthalpies -690.188371 Eh
Sum of electronic and thermal Free Energies -690.245783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0127 -4.3952 0.6552 4.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3275 -98.0998 -89.0249 11.9674 6.3675 -5.8803

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