GENERAL INFO

Title: 000273875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O2
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: -655.745568829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6294 2.7108 -0.4038 5.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0458 -90.9753 -87.2587 9.7388 -2.7003 -2.8488

JOB |

Energies

Energy Value Units
SCF Done: -655.745563269 Eh
Zero-point correction 0.280192 Eh
Thermal correction to Energy 0.294878 Eh
Thermal correction to Enthalpy 0.295822 Eh
Thermal correction to Gibbs Free Energy 0.236618 Eh
Sum of electronic and zero-point Energies -655.465371 Eh
Sum of electronic and thermal Energies -655.450685 Eh
Sum of electronic and thermal Enthalpies -655.449741 Eh
Sum of electronic and thermal Free Energies -655.508945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6647 -2.6697 0.2413 5.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6747 -90.6322 -87.0879 -9.6334 1.4951 -3.3237

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