GENERAL INFO

Title: 000275806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O3
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: -919.965007049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4778 0.2716 0.2292 0.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5225 -110.8297 -124.8490 -7.9159 -8.1024 -1.6108

JOB |

Energies

Energy Value Units
SCF Done: -919.964971137 Eh
Zero-point correction 0.291173 Eh
Thermal correction to Energy 0.308270 Eh
Thermal correction to Enthalpy 0.309214 Eh
Thermal correction to Gibbs Free Energy 0.246448 Eh
Sum of electronic and zero-point Energies -919.673798 Eh
Sum of electronic and thermal Energies -919.656701 Eh
Sum of electronic and thermal Enthalpies -919.655757 Eh
Sum of electronic and thermal Free Energies -919.718523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4465 0.3127 -0.2418 0.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8958 -112.3700 -124.9276 7.6247 -8.3330 1.8328

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