GENERAL INFO

Title: 000165241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -804.395861927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7090 3.1462 -0.5287 3.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4038 -116.5669 -107.2326 5.3298 -1.4492 8.5665

JOB |

Energies

Energy Value Units
SCF Done: -804.395856663 Eh
Zero-point correction 0.237095 Eh
Thermal correction to Energy 0.251956 Eh
Thermal correction to Enthalpy 0.252900 Eh
Thermal correction to Gibbs Free Energy 0.194598 Eh
Sum of electronic and zero-point Energies -804.158762 Eh
Sum of electronic and thermal Energies -804.143901 Eh
Sum of electronic and thermal Enthalpies -804.142957 Eh
Sum of electronic and thermal Free Energies -804.201259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7634 -3.1374 0.5056 3.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5530 -116.0049 -107.0694 -5.6717 1.7525 8.2372

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