GENERAL INFO

Title: 000085622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 3
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: -961.663931898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3336 -2.5840 -0.5760 2.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1421 -127.4106 -136.0475 -0.1218 -0.6106 2.0375

JOB |

Energies

Energy Value Units
SCF Done: -961.663956873 Eh
Zero-point correction 0.360989 Eh
Thermal correction to Energy 0.382068 Eh
Thermal correction to Enthalpy 0.383012 Eh
Thermal correction to Gibbs Free Energy 0.309937 Eh
Sum of electronic and zero-point Energies -961.302968 Eh
Sum of electronic and thermal Energies -961.281889 Eh
Sum of electronic and thermal Enthalpies -961.280944 Eh
Sum of electronic and thermal Free Energies -961.354020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3982 2.6385 0.0410 2.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0130 -126.7553 -136.5144 -0.1985 0.0295 0.1632

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