GENERAL INFO

Title: 000149474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -918.591524196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7233 0.3573 -2.3107 5.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9809 -121.6123 -130.5814 -4.4306 9.2784 -6.0749

JOB |

Energies

Energy Value Units
SCF Done: -918.591513735 Eh
Zero-point correction 0.256049 Eh
Thermal correction to Energy 0.271607 Eh
Thermal correction to Enthalpy 0.272551 Eh
Thermal correction to Gibbs Free Energy 0.213244 Eh
Sum of electronic and zero-point Energies -918.335464 Eh
Sum of electronic and thermal Energies -918.319907 Eh
Sum of electronic and thermal Enthalpies -918.318963 Eh
Sum of electronic and thermal Free Energies -918.378270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7615 -0.4528 2.2130 5.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6497 -121.4594 -130.3315 4.6348 -8.9947 -5.8483

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