GENERAL INFO

Title: 000149857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 3
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: -996.111571749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4721 1.6613 -2.0925 3.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2647 -106.5336 -142.1381 11.1394 4.9828 0.3770

JOB |

Energies

Energy Value Units
SCF Done: -996.111562094 Eh
Zero-point correction 0.306216 Eh
Thermal correction to Energy 0.323319 Eh
Thermal correction to Enthalpy 0.324263 Eh
Thermal correction to Gibbs Free Energy 0.263154 Eh
Sum of electronic and zero-point Energies -995.805346 Eh
Sum of electronic and thermal Energies -995.788244 Eh
Sum of electronic and thermal Enthalpies -995.787299 Eh
Sum of electronic and thermal Free Energies -995.848409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4598 1.5951 -2.1514 3.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3241 -107.1084 -142.4580 11.5972 4.1463 -0.4294

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