GENERAL INFO

Title: 000274402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O
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: -770.861208082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7678 -0.5716 -1.2423 3.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9313 -106.8399 -102.0404 4.5552 -6.3549 4.7528

JOB |

Energies

Energy Value Units
SCF Done: -770.861196100 Eh
Zero-point correction 0.302519 Eh
Thermal correction to Energy 0.319989 Eh
Thermal correction to Enthalpy 0.320933 Eh
Thermal correction to Gibbs Free Energy 0.256566 Eh
Sum of electronic and zero-point Energies -770.558677 Eh
Sum of electronic and thermal Energies -770.541207 Eh
Sum of electronic and thermal Enthalpies -770.540263 Eh
Sum of electronic and thermal Free Energies -770.604630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6957 0.6388 1.3619 3.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7334 -106.9145 -102.1563 -4.1271 6.8673 4.3010

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