GENERAL INFO

Title: 000007184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -652.421752469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5769 -3.6869 -0.1632 3.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1892 -79.9956 -85.2139 6.9181 0.5247 0.0972

JOB |

Energies

Energy Value Units
SCF Done: -652.421736039 Eh
Zero-point correction 0.226975 Eh
Thermal correction to Energy 0.241511 Eh
Thermal correction to Enthalpy 0.242455 Eh
Thermal correction to Gibbs Free Energy 0.182503 Eh
Sum of electronic and zero-point Energies -652.194761 Eh
Sum of electronic and thermal Energies -652.180225 Eh
Sum of electronic and thermal Enthalpies -652.179281 Eh
Sum of electronic and thermal Free Energies -652.239233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5977 -3.6870 -0.0361 3.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4805 -80.2306 -85.2123 -7.6667 -0.0273 0.1422

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