GENERAL INFO

Title: 000179057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 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: -1007.76315164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6632 -1.6530 1.5365 2.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5273 -152.7154 -147.3527 -10.2490 1.3258 6.3988

JOB |

Energies

Energy Value Units
SCF Done: -1007.76319089 Eh
Zero-point correction 0.506811 Eh
Thermal correction to Energy 0.532819 Eh
Thermal correction to Enthalpy 0.533763 Eh
Thermal correction to Gibbs Free Energy 0.448662 Eh
Sum of electronic and zero-point Energies -1007.256379 Eh
Sum of electronic and thermal Energies -1007.230372 Eh
Sum of electronic and thermal Enthalpies -1007.229428 Eh
Sum of electronic and thermal Free Energies -1007.314528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6734 1.3019 1.8391 2.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2498 -151.1185 -149.9150 -9.1767 -3.7369 -6.4458

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