GENERAL INFO

Title: 000047420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -918.784956825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9214 -2.7290 -2.0219 4.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4366 -111.1839 -134.3142 -9.2910 -4.2095 1.3497

JOB |

Energies

Energy Value Units
SCF Done: -918.784944044 Eh
Zero-point correction 0.271744 Eh
Thermal correction to Energy 0.287595 Eh
Thermal correction to Enthalpy 0.288539 Eh
Thermal correction to Gibbs Free Energy 0.229169 Eh
Sum of electronic and zero-point Energies -918.513200 Eh
Sum of electronic and thermal Energies -918.497349 Eh
Sum of electronic and thermal Enthalpies -918.496405 Eh
Sum of electronic and thermal Free Energies -918.555775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9686 2.7184 1.9665 4.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8793 -110.7487 -134.2849 8.8080 3.9984 1.2775

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