GENERAL INFO

Title: 000206299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O3
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: -918.771357605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5390 -3.8386 -0.3011 4.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6745 -118.4244 -124.6588 4.3025 -1.0830 -1.2590

JOB |

Energies

Energy Value Units
SCF Done: -918.771321408 Eh
Zero-point correction 0.270252 Eh
Thermal correction to Energy 0.286957 Eh
Thermal correction to Enthalpy 0.287901 Eh
Thermal correction to Gibbs Free Energy 0.223965 Eh
Sum of electronic and zero-point Energies -918.501069 Eh
Sum of electronic and thermal Energies -918.484364 Eh
Sum of electronic and thermal Enthalpies -918.483420 Eh
Sum of electronic and thermal Free Energies -918.547357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5028 -3.7730 0.8372 4.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8302 -118.4630 -125.0106 -4.5563 -0.1557 0.5910

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