GENERAL INFO

Title: 000136328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 1
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: -345.073672330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0573 0.0000 0.0005 5.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2748 -38.9234 -49.7104 -0.0001 -0.0011 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -345.073672330 Eh
Zero-point correction 0.106822 Eh
Thermal correction to Energy 0.113331 Eh
Thermal correction to Enthalpy 0.114275 Eh
Thermal correction to Gibbs Free Energy 0.076258 Eh
Sum of electronic and zero-point Energies -344.966850 Eh
Sum of electronic and thermal Energies -344.960342 Eh
Sum of electronic and thermal Enthalpies -344.959398 Eh
Sum of electronic and thermal Free Energies -344.997415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0573 0.0000 0.0005 5.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3989 -38.9234 -49.7104 0.0000 0.0003 0.0000

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