GENERAL INFO

Title: 000270482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172876
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: -804.380965174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6211 -2.7462 -0.2425 3.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6757 -103.0951 -117.0784 1.9951 0.4714 1.4278

JOB |

Energies

Energy Value Units
SCF Done: -804.380952273 Eh
Zero-point correction 0.236515 Eh
Thermal correction to Energy 0.251597 Eh
Thermal correction to Enthalpy 0.252541 Eh
Thermal correction to Gibbs Free Energy 0.191774 Eh
Sum of electronic and zero-point Energies -804.144437 Eh
Sum of electronic and thermal Energies -804.129356 Eh
Sum of electronic and thermal Enthalpies -804.128411 Eh
Sum of electronic and thermal Free Energies -804.189179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6278 -2.7529 0.0312 3.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8633 -102.9788 -117.2262 1.7687 0.0846 0.1582

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