GENERAL INFO

Title: /HP HP_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328050
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C13H8O2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: Version=ES64L-G16RevC.01

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -650.659238822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.7144 4.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7573 -72.8033 -89.2399 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -650.659238822 Eh
Zero-point correction 0.172379 Eh
Thermal correction to Energy 0.181904 Eh
Thermal correction to Enthalpy 0.182848 Eh
Thermal correction to Gibbs Free Energy 0.138108 Eh
Sum of electronic and zero-point Energies -650.486860 Eh
Sum of electronic and thermal Energies -650.477335 Eh
Sum of electronic and thermal Enthalpies -650.476391 Eh
Sum of electronic and thermal Free Energies -650.521131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.7144 4.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7573 -72.8033 -89.2398 0.0000 0.0000 0.0000

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