GENERAL INFO

Title: 000186918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1072.19400130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4146 -0.3747 -1.9492 2.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3633 -126.3497 -157.9620 -4.8256 -15.9258 -3.7000

JOB |

Energies

Energy Value Units
SCF Done: -1072.19400680 Eh
Zero-point correction 0.316328 Eh
Thermal correction to Energy 0.335222 Eh
Thermal correction to Enthalpy 0.336166 Eh
Thermal correction to Gibbs Free Energy 0.269500 Eh
Sum of electronic and zero-point Energies -1071.877679 Eh
Sum of electronic and thermal Energies -1071.858785 Eh
Sum of electronic and thermal Enthalpies -1071.857841 Eh
Sum of electronic and thermal Free Energies -1071.924507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4096 -0.3637 -1.9549 2.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6620 -126.3727 -158.0209 -4.5568 -15.5006 -3.5093

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