GENERAL INFO

Title: 000237274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O3
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: -728.520355714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9612 0.9350 -1.2986 2.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7120 -90.0988 -103.5972 1.7807 2.4565 3.8629

JOB |

Energies

Energy Value Units
SCF Done: -728.520335376 Eh
Zero-point correction 0.235425 Eh
Thermal correction to Energy 0.252271 Eh
Thermal correction to Enthalpy 0.253215 Eh
Thermal correction to Gibbs Free Energy 0.189056 Eh
Sum of electronic and zero-point Energies -728.284910 Eh
Sum of electronic and thermal Energies -728.268065 Eh
Sum of electronic and thermal Enthalpies -728.267121 Eh
Sum of electronic and thermal Free Energies -728.331280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8529 -1.5951 -0.6554 2.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2033 -95.5579 -98.4640 -1.0999 -2.3668 -7.4511

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