GENERAL INFO

Title: 000075165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49276
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: -918.820272548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1973 -1.7320 -1.9178 2.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5908 -115.5201 -125.3443 6.0050 -0.9111 2.2775

JOB |

Energies

Energy Value Units
SCF Done: -918.820267810 Eh
Zero-point correction 0.267898 Eh
Thermal correction to Energy 0.285823 Eh
Thermal correction to Enthalpy 0.286767 Eh
Thermal correction to Gibbs Free Energy 0.220758 Eh
Sum of electronic and zero-point Energies -918.552370 Eh
Sum of electronic and thermal Energies -918.534445 Eh
Sum of electronic and thermal Enthalpies -918.533500 Eh
Sum of electronic and thermal Free Energies -918.599510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1726 2.2278 -1.3314 2.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6869 -114.8515 -125.6935 5.3569 3.3068 1.0220

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