GENERAL INFO

Title: 000246077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3
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: -651.211484163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5771 1.2718 -1.4485 2.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9333 -84.5305 -94.2649 -6.3939 8.2959 4.9702

JOB |

Energies

Energy Value Units
SCF Done: -651.211492598 Eh
Zero-point correction 0.204648 Eh
Thermal correction to Energy 0.218465 Eh
Thermal correction to Enthalpy 0.219409 Eh
Thermal correction to Gibbs Free Energy 0.162292 Eh
Sum of electronic and zero-point Energies -651.006845 Eh
Sum of electronic and thermal Energies -650.993027 Eh
Sum of electronic and thermal Enthalpies -650.992083 Eh
Sum of electronic and thermal Free Energies -651.049200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5549 -1.9211 0.2228 2.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3560 -95.0921 -83.1668 -11.0775 -1.7990 -1.4656

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