GENERAL INFO

Title: 000180518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109472
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: -996.143452220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0240 2.9199 0.7336 3.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8129 -117.7116 -134.2680 -15.7013 3.1335 0.6321

JOB |

Energies

Energy Value Units
SCF Done: -996.143434189 Eh
Zero-point correction 0.303605 Eh
Thermal correction to Energy 0.322859 Eh
Thermal correction to Enthalpy 0.323803 Eh
Thermal correction to Gibbs Free Energy 0.254464 Eh
Sum of electronic and zero-point Energies -995.839829 Eh
Sum of electronic and thermal Energies -995.820576 Eh
Sum of electronic and thermal Enthalpies -995.819631 Eh
Sum of electronic and thermal Free Energies -995.888971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8613 -2.5472 0.4002 3.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6935 -110.1191 -134.5807 -8.3434 -4.4800 1.3318

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