GENERAL INFO

Title: 000178018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 2
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: -766.348712671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3088 -0.1044 2.7024 2.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4173 -93.4047 -110.6157 3.2116 -9.6501 -4.6323

JOB |

Energies

Energy Value Units
SCF Done: -766.348727303 Eh
Zero-point correction 0.233029 Eh
Thermal correction to Energy 0.246288 Eh
Thermal correction to Enthalpy 0.247232 Eh
Thermal correction to Gibbs Free Energy 0.194086 Eh
Sum of electronic and zero-point Energies -766.115699 Eh
Sum of electronic and thermal Energies -766.102439 Eh
Sum of electronic and thermal Enthalpies -766.101495 Eh
Sum of electronic and thermal Free Energies -766.154641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3059 -0.1067 -2.7026 2.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4649 -93.4603 -110.5516 -3.1034 -9.3527 4.4097

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