GENERAL INFO

Title: 000186369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -959.091528202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5195 0.1042 -1.2953 1.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6762 -113.8403 -141.5309 -0.5848 6.1453 0.7446

JOB |

Energies

Energy Value Units
SCF Done: -959.091532703 Eh
Zero-point correction 0.309425 Eh
Thermal correction to Energy 0.326433 Eh
Thermal correction to Enthalpy 0.327377 Eh
Thermal correction to Gibbs Free Energy 0.264703 Eh
Sum of electronic and zero-point Energies -958.782107 Eh
Sum of electronic and thermal Energies -958.765100 Eh
Sum of electronic and thermal Enthalpies -958.764156 Eh
Sum of electronic and thermal Free Energies -958.826830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5153 -0.0998 -1.2973 1.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8819 -113.8450 -141.4657 -0.5502 -6.0284 -0.7284

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