GENERAL INFO

Title: 000069503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 1
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: -729.267373355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0316 -1.5137 2.8472 3.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4427 -99.8555 -106.0594 3.2381 -0.5053 -3.1320

JOB |

Energies

Energy Value Units
SCF Done: -729.267381487 Eh
Zero-point correction 0.233962 Eh
Thermal correction to Energy 0.247539 Eh
Thermal correction to Enthalpy 0.248483 Eh
Thermal correction to Gibbs Free Energy 0.192823 Eh
Sum of electronic and zero-point Energies -729.033419 Eh
Sum of electronic and thermal Energies -729.019843 Eh
Sum of electronic and thermal Enthalpies -729.018899 Eh
Sum of electronic and thermal Free Energies -729.074558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3906 2.8768 1.4041 3.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9466 -99.0521 -107.2041 0.5924 -1.4453 -1.9896

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