GENERAL INFO

Title: 000113548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 5
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: -651.588639618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4496 -0.1255 1.6956 2.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4644 -65.3575 -70.8131 -6.2057 19.7376 0.6700

JOB |

Energies

Energy Value Units
SCF Done: -651.588636947 Eh
Zero-point correction 0.233045 Eh
Thermal correction to Energy 0.247691 Eh
Thermal correction to Enthalpy 0.248635 Eh
Thermal correction to Gibbs Free Energy 0.187680 Eh
Sum of electronic and zero-point Energies -651.355592 Eh
Sum of electronic and thermal Energies -651.340946 Eh
Sum of electronic and thermal Enthalpies -651.340002 Eh
Sum of electronic and thermal Free Energies -651.400957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4316 0.0121 -1.7263 2.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8177 -65.3391 -70.2969 5.0277 -19.9789 0.4164

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