GENERAL INFO

Title: 000272974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O3
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: -880.706409120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5318 0.3858 -1.1208 1.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0460 -114.2522 -116.2620 8.1008 0.8868 -0.8725

JOB |

Energies

Energy Value Units
SCF Done: -880.706421052 Eh
Zero-point correction 0.261394 Eh
Thermal correction to Energy 0.279097 Eh
Thermal correction to Enthalpy 0.280041 Eh
Thermal correction to Gibbs Free Energy 0.213406 Eh
Sum of electronic and zero-point Energies -880.445027 Eh
Sum of electronic and thermal Energies -880.427325 Eh
Sum of electronic and thermal Enthalpies -880.426380 Eh
Sum of electronic and thermal Free Energies -880.493015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5207 0.6552 0.9938 1.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8644 -114.0673 -116.8669 -7.3195 2.4802 0.3569

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