GENERAL INFO

Title: /anion_H 21_anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275263
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C13H15O2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -653.736090134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5515 -0.7045 -4.7996 10.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7160 -102.7154 -104.5921 0.8211 10.9592 7.1092

JOB |

Energies

Energy Value Units
SCF Done: -653.736090134 Eh
Zero-point correction 0.246608 Eh
Thermal correction to Energy 0.261316 Eh
Thermal correction to Enthalpy 0.262260 Eh
Thermal correction to Gibbs Free Energy 0.206192 Eh
Sum of electronic and zero-point Energies -653.489482 Eh
Sum of electronic and thermal Energies -653.474774 Eh
Sum of electronic and thermal Enthalpies -653.473830 Eh
Sum of electronic and thermal Free Energies -653.529898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5515 -0.7045 -4.7996 10.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7160 -102.7154 -104.5921 0.8211 10.9592 7.1092

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