GENERAL INFO

Title: 000157007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -653.560036100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7574 1.2999 -0.0712 2.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7757 -67.5210 -86.9761 0.1548 0.6293 -0.8942

JOB |

Energies

Energy Value Units
SCF Done: -653.560046441 Eh
Zero-point correction 0.247998 Eh
Thermal correction to Energy 0.263332 Eh
Thermal correction to Enthalpy 0.264277 Eh
Thermal correction to Gibbs Free Energy 0.205690 Eh
Sum of electronic and zero-point Energies -653.312048 Eh
Sum of electronic and thermal Energies -653.296714 Eh
Sum of electronic and thermal Enthalpies -653.295770 Eh
Sum of electronic and thermal Free Energies -653.354356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7206 -1.3499 -0.0010 2.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9438 -67.6273 -86.9504 0.5223 0.0510 1.4001

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