GENERAL INFO

Title: 000112981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87814
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: -845.093026259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3649 1.2248 -1.8259 2.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6285 -99.6535 -121.6684 -12.8252 -4.6301 -5.8690

JOB |

Energies

Energy Value Units
SCF Done: -845.093045213 Eh
Zero-point correction 0.300248 Eh
Thermal correction to Energy 0.318618 Eh
Thermal correction to Enthalpy 0.319562 Eh
Thermal correction to Gibbs Free Energy 0.253134 Eh
Sum of electronic and zero-point Energies -844.792797 Eh
Sum of electronic and thermal Energies -844.774428 Eh
Sum of electronic and thermal Enthalpies -844.773483 Eh
Sum of electronic and thermal Free Energies -844.839912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3534 -1.3342 -1.7499 2.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1907 -99.3710 -122.4393 -12.4897 4.8134 4.5717

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