GENERAL INFO

Title: 000158312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -845.108136985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0998 -0.1413 0.1056 2.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1173 -111.0387 -112.5836 -7.6644 3.7007 1.1950

JOB |

Energies

Energy Value Units
SCF Done: -845.108095306 Eh
Zero-point correction 0.299643 Eh
Thermal correction to Energy 0.318284 Eh
Thermal correction to Enthalpy 0.319229 Eh
Thermal correction to Gibbs Free Energy 0.251893 Eh
Sum of electronic and zero-point Energies -844.808453 Eh
Sum of electronic and thermal Energies -844.789811 Eh
Sum of electronic and thermal Enthalpies -844.788867 Eh
Sum of electronic and thermal Free Energies -844.856202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1036 0.1075 -0.0578 2.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6958 -111.2717 -111.8537 8.8952 -1.5427 1.3379

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