GENERAL INFO

Title: 000061000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -849.594530228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3482 -0.8097 1.2182 2.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2319 -118.4086 -121.0155 -1.2470 8.6247 3.3132

JOB |

Energies

Energy Value Units
SCF Done: -849.594537012 Eh
Zero-point correction 0.371157 Eh
Thermal correction to Energy 0.393479 Eh
Thermal correction to Enthalpy 0.394423 Eh
Thermal correction to Gibbs Free Energy 0.313639 Eh
Sum of electronic and zero-point Energies -849.223380 Eh
Sum of electronic and thermal Energies -849.201058 Eh
Sum of electronic and thermal Enthalpies -849.200114 Eh
Sum of electronic and thermal Free Energies -849.280898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4097 1.1393 0.7383 2.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8191 -121.0523 -117.8633 -6.6618 -5.8329 -2.1593

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