GENERAL INFO

Title: 000291676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O4
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: -804.867772203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1353 1.6954 1.3478 2.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8704 -98.3871 -98.6013 -6.0876 0.8361 3.3195

JOB |

Energies

Energy Value Units
SCF Done: -804.867707454 Eh
Zero-point correction 0.264007 Eh
Thermal correction to Energy 0.281117 Eh
Thermal correction to Enthalpy 0.282061 Eh
Thermal correction to Gibbs Free Energy 0.218629 Eh
Sum of electronic and zero-point Energies -804.603701 Eh
Sum of electronic and thermal Energies -804.586591 Eh
Sum of electronic and thermal Enthalpies -804.585647 Eh
Sum of electronic and thermal Free Energies -804.649078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2973 2.1305 0.2859 2.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5476 -95.1210 -100.6744 -5.1321 4.8616 0.5537

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