GENERAL INFO

Title: 000247395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O3
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: -610.701441707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8030 0.2691 0.0022 4.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9704 -72.4165 -77.3443 17.1761 -0.1327 -0.0241

JOB |

Energies

Energy Value Units
SCF Done: -610.701444417 Eh
Zero-point correction 0.153233 Eh
Thermal correction to Energy 0.165475 Eh
Thermal correction to Enthalpy 0.166420 Eh
Thermal correction to Gibbs Free Energy 0.113175 Eh
Sum of electronic and zero-point Energies -610.548212 Eh
Sum of electronic and thermal Energies -610.535969 Eh
Sum of electronic and thermal Enthalpies -610.535025 Eh
Sum of electronic and thermal Free Energies -610.588270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8079 -0.1549 0.0007 4.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4447 -73.2318 -77.3444 16.8172 -0.0012 -0.0010

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