GENERAL INFO

Title: 000248351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150618
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: -610.752437336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5721 -3.5853 -0.0005 4.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4634 -79.1843 -74.0106 -12.9124 -0.0020 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -610.752431510 Eh
Zero-point correction 0.156355 Eh
Thermal correction to Energy 0.165794 Eh
Thermal correction to Enthalpy 0.166738 Eh
Thermal correction to Gibbs Free Energy 0.121012 Eh
Sum of electronic and zero-point Energies -610.596076 Eh
Sum of electronic and thermal Energies -610.586637 Eh
Sum of electronic and thermal Enthalpies -610.585693 Eh
Sum of electronic and thermal Free Energies -610.631420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5042 3.6329 -0.0005 4.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0899 -79.7232 -74.0104 -12.8000 0.0022 0.0021

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