GENERAL INFO

Title: 000248078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O2
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: -497.569746658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6733 2.9995 0.0000 4.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3818 -60.4434 -65.1541 -13.7857 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -497.569734517 Eh
Zero-point correction 0.145919 Eh
Thermal correction to Energy 0.154940 Eh
Thermal correction to Enthalpy 0.155884 Eh
Thermal correction to Gibbs Free Energy 0.111495 Eh
Sum of electronic and zero-point Energies -497.423815 Eh
Sum of electronic and thermal Energies -497.414795 Eh
Sum of electronic and thermal Enthalpies -497.413851 Eh
Sum of electronic and thermal Free Energies -497.458240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3525 -3.3541 0.0000 4.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4706 -63.0007 -65.1539 -13.0231 -0.0007 -0.0003

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