GENERAL INFO

Title: PhCHO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494412
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C7H6O
Calculation type: Geometry optimization Minimum
Method(s): m06l
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: -345.279421498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9961 1.0907 0.0006 3.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4667 -40.9557 -48.1950 3.3742 0.0026 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -345.279421498 Eh
Zero-point correction 0.109796 Eh
Thermal correction to Energy 0.116094 Eh
Thermal correction to Enthalpy 0.117038 Eh
Thermal correction to Gibbs Free Energy 0.079273 Eh
Sum of electronic and zero-point Energies -345.169625 Eh
Sum of electronic and thermal Energies -345.163328 Eh
Sum of electronic and thermal Enthalpies -345.162383 Eh
Sum of electronic and thermal Free Energies -345.200148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9961 1.0907 0.0006 3.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4667 -40.9557 -48.1950 3.3742 0.0026 -0.0006

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