GENERAL INFO

Title: 000082626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -651.179792706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3560 0.3090 -2.0956 2.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6505 -80.4080 -83.5656 -8.5857 2.0294 -6.1413

JOB |

Energies

Energy Value Units
SCF Done: -651.179809096 Eh
Zero-point correction 0.202598 Eh
Thermal correction to Energy 0.215828 Eh
Thermal correction to Enthalpy 0.216773 Eh
Thermal correction to Gibbs Free Energy 0.161947 Eh
Sum of electronic and zero-point Energies -650.977211 Eh
Sum of electronic and thermal Energies -650.963981 Eh
Sum of electronic and thermal Enthalpies -650.963036 Eh
Sum of electronic and thermal Free Energies -651.017862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3930 -0.7521 1.9730 2.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4898 -78.2012 -85.9083 8.7260 0.2061 -4.6625

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