GENERAL INFO

Title: 000018961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -919.992521959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6671 1.0760 -1.3733 1.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8537 -109.3714 -122.5675 0.1844 8.8250 8.0681

JOB |

Energies

Energy Value Units
SCF Done: -919.992412199 Eh
Zero-point correction 0.291186 Eh
Thermal correction to Energy 0.309384 Eh
Thermal correction to Enthalpy 0.310328 Eh
Thermal correction to Gibbs Free Energy 0.243116 Eh
Sum of electronic and zero-point Energies -919.701226 Eh
Sum of electronic and thermal Energies -919.683028 Eh
Sum of electronic and thermal Enthalpies -919.682084 Eh
Sum of electronic and thermal Free Energies -919.749297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6439 -0.9291 -1.4877 1.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3571 -108.5375 -124.7614 1.8307 -8.8029 -6.1431

Report data Creative Commons License
This HTML file Creative Commons License