GENERAL INFO

Title: 000179185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110313
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: -961.636299799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2383 -0.2271 -0.2222 2.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9821 -125.3372 -130.5949 3.6780 -0.1927 1.6418

JOB |

Energies

Energy Value Units
SCF Done: -961.636197624 Eh
Zero-point correction 0.360817 Eh
Thermal correction to Energy 0.382693 Eh
Thermal correction to Enthalpy 0.383637 Eh
Thermal correction to Gibbs Free Energy 0.305081 Eh
Sum of electronic and zero-point Energies -961.275381 Eh
Sum of electronic and thermal Energies -961.253505 Eh
Sum of electronic and thermal Enthalpies -961.252560 Eh
Sum of electronic and thermal Free Energies -961.331117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2567 -0.0279 -0.1234 2.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4322 -125.6530 -130.5155 -2.5927 3.3081 -0.1138

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