GENERAL INFO

Title: 000179777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 2
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: -810.367011137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4686 -0.6191 -0.3829 0.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7112 -107.7247 -116.3607 3.9542 1.3312 3.1846

JOB |

Energies

Energy Value Units
SCF Done: -810.367017630 Eh
Zero-point correction 0.346773 Eh
Thermal correction to Energy 0.364553 Eh
Thermal correction to Enthalpy 0.365497 Eh
Thermal correction to Gibbs Free Energy 0.301271 Eh
Sum of electronic and zero-point Energies -810.020244 Eh
Sum of electronic and thermal Energies -810.002464 Eh
Sum of electronic and thermal Enthalpies -810.001520 Eh
Sum of electronic and thermal Free Energies -810.065747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4547 -0.6365 0.3706 0.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6204 -107.4340 -116.7654 -4.1235 0.3344 -2.5189

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