GENERAL INFO

Title: 000264849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167066
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: -804.385910539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1026 3.5852 0.9628 3.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8792 -107.7450 -110.4837 8.6193 5.8454 3.8681

JOB |

Energies

Energy Value Units
SCF Done: -804.385956353 Eh
Zero-point correction 0.237050 Eh
Thermal correction to Energy 0.252042 Eh
Thermal correction to Enthalpy 0.252986 Eh
Thermal correction to Gibbs Free Energy 0.192879 Eh
Sum of electronic and zero-point Energies -804.148906 Eh
Sum of electronic and thermal Energies -804.133915 Eh
Sum of electronic and thermal Enthalpies -804.132971 Eh
Sum of electronic and thermal Free Energies -804.193077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0832 -3.6962 0.3983 3.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6473 -105.0334 -112.8900 -10.0095 -1.9020 1.9661

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