GENERAL INFO

Title: 000296853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O5
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: -764.642388245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2380 -0.4062 4.4851 4.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0031 -80.1577 -94.5834 -1.8115 -1.8158 0.3696

JOB |

Energies

Energy Value Units
SCF Done: -764.642320339 Eh
Zero-point correction 0.229071 Eh
Thermal correction to Energy 0.245175 Eh
Thermal correction to Enthalpy 0.246120 Eh
Thermal correction to Gibbs Free Energy 0.185001 Eh
Sum of electronic and zero-point Energies -764.413250 Eh
Sum of electronic and thermal Energies -764.397145 Eh
Sum of electronic and thermal Enthalpies -764.396201 Eh
Sum of electronic and thermal Free Energies -764.457319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3375 0.2761 4.4664 4.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7389 -80.4497 -94.9185 -1.5154 2.1077 -0.1996

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