GENERAL INFO

Title: 000074809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -689.067697285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8742 -0.1442 1.0776 1.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4447 -77.6623 -99.0752 3.9934 -3.4798 5.5037

JOB |

Energies

Energy Value Units
SCF Done: -689.067707892 Eh
Zero-point correction 0.198218 Eh
Thermal correction to Energy 0.210375 Eh
Thermal correction to Enthalpy 0.211319 Eh
Thermal correction to Gibbs Free Energy 0.159032 Eh
Sum of electronic and zero-point Energies -688.869490 Eh
Sum of electronic and thermal Energies -688.857333 Eh
Sum of electronic and thermal Enthalpies -688.856389 Eh
Sum of electronic and thermal Free Energies -688.908676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8644 -0.2095 -1.0749 1.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8124 -78.2347 -99.1056 -4.1022 -3.1339 -5.5283

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