GENERAL INFO

Title: 000021078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14567
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: -689.013410737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9602 1.9609 -0.5762 7.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2518 -87.1370 -91.9391 7.6004 -3.0197 5.1674

JOB |

Energies

Energy Value Units
SCF Done: -689.013431527 Eh
Zero-point correction 0.195621 Eh
Thermal correction to Energy 0.208922 Eh
Thermal correction to Enthalpy 0.209867 Eh
Thermal correction to Gibbs Free Energy 0.153882 Eh
Sum of electronic and zero-point Energies -688.817811 Eh
Sum of electronic and thermal Energies -688.804509 Eh
Sum of electronic and thermal Enthalpies -688.803565 Eh
Sum of electronic and thermal Free Energies -688.859549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9661 -1.5390 1.3152 7.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1570 -84.0156 -95.0068 -5.2109 5.9361 2.1118

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