GENERAL INFO

Title: 000061417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44835
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: -652.402311672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4683 -2.1213 -0.1424 3.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7016 -79.0828 -82.7239 -2.1357 11.2119 -5.1658

JOB |

Energies

Energy Value Units
SCF Done: -652.402307563 Eh
Zero-point correction 0.226223 Eh
Thermal correction to Energy 0.241024 Eh
Thermal correction to Enthalpy 0.241968 Eh
Thermal correction to Gibbs Free Energy 0.180529 Eh
Sum of electronic and zero-point Energies -652.176084 Eh
Sum of electronic and thermal Energies -652.161284 Eh
Sum of electronic and thermal Enthalpies -652.160340 Eh
Sum of electronic and thermal Free Energies -652.221778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4896 -2.0863 -0.2502 3.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0280 -78.9891 -83.3400 -2.6195 11.0835 -4.8664

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