GENERAL INFO

Title: 000187530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 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: -957.720405464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3343 -0.4501 -2.3869 4.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2543 -126.6860 -133.6605 -10.9766 -3.8187 -2.4019

JOB |

Energies

Energy Value Units
SCF Done: -957.720507969 Eh
Zero-point correction 0.282153 Eh
Thermal correction to Energy 0.299549 Eh
Thermal correction to Enthalpy 0.300493 Eh
Thermal correction to Gibbs Free Energy 0.236285 Eh
Sum of electronic and zero-point Energies -957.438355 Eh
Sum of electronic and thermal Energies -957.420959 Eh
Sum of electronic and thermal Enthalpies -957.420015 Eh
Sum of electronic and thermal Free Energies -957.484223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3880 -0.7682 2.2233 4.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6797 -127.5716 -133.1831 11.1587 -3.0597 2.8721

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