GENERAL INFO

Title: 000245128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8O2
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: -649.804066666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9106 2.7448 -0.0001 3.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7286 -91.7902 -90.3672 9.3391 -0.0013 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -649.804065325 Eh
Zero-point correction 0.170143 Eh
Thermal correction to Energy 0.181082 Eh
Thermal correction to Enthalpy 0.182026 Eh
Thermal correction to Gibbs Free Energy 0.133491 Eh
Sum of electronic and zero-point Energies -649.633922 Eh
Sum of electronic and thermal Energies -649.622984 Eh
Sum of electronic and thermal Enthalpies -649.622040 Eh
Sum of electronic and thermal Free Energies -649.670575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9556 -2.7131 0.0001 3.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2667 -91.5059 -90.3671 -10.0591 0.0010 0.0003

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