GENERAL INFO

Title: 000155258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96188
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: -961.637341029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0703 -1.2216 -0.7720 2.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6595 -135.0210 -127.0560 -4.5781 3.4674 -0.8512

JOB |

Energies

Energy Value Units
SCF Done: -961.637330742 Eh
Zero-point correction 0.361989 Eh
Thermal correction to Energy 0.382902 Eh
Thermal correction to Enthalpy 0.383846 Eh
Thermal correction to Gibbs Free Energy 0.309360 Eh
Sum of electronic and zero-point Energies -961.275342 Eh
Sum of electronic and thermal Energies -961.254429 Eh
Sum of electronic and thermal Enthalpies -961.253485 Eh
Sum of electronic and thermal Free Energies -961.327971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5307 1.8643 0.7449 2.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9482 -136.4322 -127.0056 -0.3786 -3.4771 0.5639

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