GENERAL INFO

Title: 000246371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151718
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: -655.791529161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9088 -0.1414 1.4963 1.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2310 -84.0852 -97.4237 -0.7292 5.0918 0.4827

JOB |

Energies

Energy Value Units
SCF Done: -655.791536716 Eh
Zero-point correction 0.277583 Eh
Thermal correction to Energy 0.293593 Eh
Thermal correction to Enthalpy 0.294538 Eh
Thermal correction to Gibbs Free Energy 0.229957 Eh
Sum of electronic and zero-point Energies -655.513954 Eh
Sum of electronic and thermal Energies -655.497943 Eh
Sum of electronic and thermal Enthalpies -655.496999 Eh
Sum of electronic and thermal Free Energies -655.561579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8981 0.1942 -1.4967 1.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9565 -84.1458 -97.5141 0.8591 -4.8495 0.9278

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