GENERAL INFO

Title: 000080498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -611.967440022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8578 0.2671 0.0015 2.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0881 -76.8833 -76.5732 -18.9040 -0.0050 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -611.967443251 Eh
Zero-point correction 0.176472 Eh
Thermal correction to Energy 0.188940 Eh
Thermal correction to Enthalpy 0.189884 Eh
Thermal correction to Gibbs Free Energy 0.136414 Eh
Sum of electronic and zero-point Energies -611.790972 Eh
Sum of electronic and thermal Energies -611.778504 Eh
Sum of electronic and thermal Enthalpies -611.777559 Eh
Sum of electronic and thermal Free Energies -611.831030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8498 0.3422 -0.0008 2.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8319 -77.8458 -76.5735 18.7847 -0.0008 0.0073

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