GENERAL INFO

Title: 000211197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O2
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: -848.453134079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2551 -1.1957 1.2440 1.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8532 -120.7240 -117.4977 3.7250 -4.1910 -4.4523

JOB |

Energies

Energy Value Units
SCF Done: -848.453107691 Eh
Zero-point correction 0.352796 Eh
Thermal correction to Energy 0.372876 Eh
Thermal correction to Enthalpy 0.373820 Eh
Thermal correction to Gibbs Free Energy 0.301537 Eh
Sum of electronic and zero-point Energies -848.100312 Eh
Sum of electronic and thermal Energies -848.080232 Eh
Sum of electronic and thermal Enthalpies -848.079288 Eh
Sum of electronic and thermal Free Energies -848.151571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2618 1.2732 -1.1630 1.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7971 -120.2809 -117.7176 -3.6182 3.8231 -4.7488

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