GENERAL INFO

Title: 000269000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
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: -693.817145531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8261 0.4735 -3.1266 4.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9091 -90.9728 -101.3432 0.6151 5.3289 -4.2289

JOB |

Energies

Energy Value Units
SCF Done: -693.817092188 Eh
Zero-point correction 0.285091 Eh
Thermal correction to Energy 0.301057 Eh
Thermal correction to Enthalpy 0.302002 Eh
Thermal correction to Gibbs Free Energy 0.240519 Eh
Sum of electronic and zero-point Energies -693.532001 Eh
Sum of electronic and thermal Energies -693.516035 Eh
Sum of electronic and thermal Enthalpies -693.515091 Eh
Sum of electronic and thermal Free Energies -693.576573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9871 -0.9515 -2.8559 4.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6201 -89.8126 -103.4076 -0.6606 -3.6284 2.8203

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