GENERAL INFO

Title: 000111327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -729.701313308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3517 2.5483 -1.3609 3.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9647 -91.2422 -93.5237 0.4458 2.7827 -5.7976

JOB |

Energies

Energy Value Units
SCF Done: -729.701303350 Eh
Zero-point correction 0.259592 Eh
Thermal correction to Energy 0.276431 Eh
Thermal correction to Enthalpy 0.277375 Eh
Thermal correction to Gibbs Free Energy 0.213721 Eh
Sum of electronic and zero-point Energies -729.441711 Eh
Sum of electronic and thermal Energies -729.424872 Eh
Sum of electronic and thermal Enthalpies -729.423928 Eh
Sum of electronic and thermal Free Energies -729.487582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2948 -2.9298 0.1693 3.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5899 -87.1954 -97.5504 1.1244 -2.3978 -2.9304

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