GENERAL INFO

Title: 000043715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28128
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: -690.431313993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2569 0.1308 3.3603 3.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1518 -84.2009 -87.2718 2.8793 3.8377 4.4195

JOB |

Energies

Energy Value Units
SCF Done: -690.431269248 Eh
Zero-point correction 0.230271 Eh
Thermal correction to Energy 0.246080 Eh
Thermal correction to Enthalpy 0.247024 Eh
Thermal correction to Gibbs Free Energy 0.184311 Eh
Sum of electronic and zero-point Energies -690.200998 Eh
Sum of electronic and thermal Energies -690.185189 Eh
Sum of electronic and thermal Enthalpies -690.184245 Eh
Sum of electronic and thermal Free Energies -690.246958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4747 0.7712 -3.1814 3.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8956 -86.5800 -85.0634 -2.3573 -3.9875 4.5569

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