GENERAL INFO

Title: 000252693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O2
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: -690.258050554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0091 -4.1816 1.8309 4.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8887 -88.8595 -96.4178 16.6921 -3.4168 0.2025

JOB |

Energies

Energy Value Units
SCF Done: -690.258018087 Eh
Zero-point correction 0.221657 Eh
Thermal correction to Energy 0.234057 Eh
Thermal correction to Enthalpy 0.235002 Eh
Thermal correction to Gibbs Free Energy 0.181848 Eh
Sum of electronic and zero-point Energies -690.036361 Eh
Sum of electronic and thermal Energies -690.023961 Eh
Sum of electronic and thermal Enthalpies -690.023017 Eh
Sum of electronic and thermal Free Energies -690.076170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8627 4.2902 1.7322 4.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2987 -89.7811 -96.5905 16.2766 2.8991 -0.6704

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