GENERAL INFO

Title: 000279076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3
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: -729.611540897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7006 1.4285 0.0624 3.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4711 -79.8467 -98.3811 0.8039 -8.9431 -4.2072

JOB |

Energies

Energy Value Units
SCF Done: -729.611517481 Eh
Zero-point correction 0.258149 Eh
Thermal correction to Energy 0.275108 Eh
Thermal correction to Enthalpy 0.276052 Eh
Thermal correction to Gibbs Free Energy 0.209944 Eh
Sum of electronic and zero-point Energies -729.353368 Eh
Sum of electronic and thermal Energies -729.336410 Eh
Sum of electronic and thermal Enthalpies -729.335466 Eh
Sum of electronic and thermal Free Energies -729.401573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7043 1.3474 -0.4522 3.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8844 -79.0454 -99.6801 -3.0099 -8.4547 -0.5362

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