GENERAL INFO

Title: 000280034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174983
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: -919.992896777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5979 -1.8977 -2.6141 6.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8085 -116.0665 -115.8281 -15.9174 -4.9203 -5.1311

JOB |

Energies

Energy Value Units
SCF Done: -919.992968830 Eh
Zero-point correction 0.292738 Eh
Thermal correction to Energy 0.310186 Eh
Thermal correction to Enthalpy 0.311130 Eh
Thermal correction to Gibbs Free Energy 0.245610 Eh
Sum of electronic and zero-point Energies -919.700231 Eh
Sum of electronic and thermal Energies -919.682783 Eh
Sum of electronic and thermal Enthalpies -919.681839 Eh
Sum of electronic and thermal Free Energies -919.747359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8767 -5.5865 2.6539 6.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4338 -146.7380 -115.4952 8.2997 1.3421 7.1286

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