GENERAL INFO

Title: 000143052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -919.711178878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0266 -2.0934 0.8059 2.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2179 -114.6125 -124.6782 1.4702 -0.4221 -0.4256

JOB |

Energies

Energy Value Units
SCF Done: -919.711131693 Eh
Zero-point correction 0.277141 Eh
Thermal correction to Energy 0.293515 Eh
Thermal correction to Enthalpy 0.294459 Eh
Thermal correction to Gibbs Free Energy 0.232109 Eh
Sum of electronic and zero-point Energies -919.433991 Eh
Sum of electronic and thermal Energies -919.417617 Eh
Sum of electronic and thermal Enthalpies -919.416673 Eh
Sum of electronic and thermal Free Energies -919.479022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6128 2.3528 -0.4195 2.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7242 -115.1630 -124.5065 -1.4175 0.4237 1.1304

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