GENERAL INFO

Title: 000282189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O2
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: -804.379838631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 2.3097 1.0128 2.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2306 -111.4424 -103.8021 -0.0460 0.0141 6.7898

JOB |

Energies

Energy Value Units
SCF Done: -804.379847132 Eh
Zero-point correction 0.237330 Eh
Thermal correction to Energy 0.252108 Eh
Thermal correction to Enthalpy 0.253053 Eh
Thermal correction to Gibbs Free Energy 0.194195 Eh
Sum of electronic and zero-point Energies -804.142517 Eh
Sum of electronic and thermal Energies -804.127739 Eh
Sum of electronic and thermal Enthalpies -804.126795 Eh
Sum of electronic and thermal Free Energies -804.185653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 2.4792 -0.4631 2.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2257 -102.7060 -112.5384 -0.0050 -0.0003 6.0408

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