GENERAL INFO

Title: 000072304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -727.093517014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6165 2.3852 -0.8791 3.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6934 -99.7639 -97.2986 -2.3927 0.8947 -4.3118

JOB |

Energies

Energy Value Units
SCF Done: -727.093490082 Eh
Zero-point correction 0.204127 Eh
Thermal correction to Energy 0.216756 Eh
Thermal correction to Enthalpy 0.217700 Eh
Thermal correction to Gibbs Free Energy 0.164421 Eh
Sum of electronic and zero-point Energies -726.889363 Eh
Sum of electronic and thermal Energies -726.876734 Eh
Sum of electronic and thermal Enthalpies -726.875790 Eh
Sum of electronic and thermal Free Energies -726.929069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6048 -2.5140 -0.4250 3.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6750 -95.3918 -101.6482 2.4026 0.4545 -3.2720

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