GENERAL INFO

Title: 000113497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 3
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: -500.178499929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2941 1.0530 -1.8927 3.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4030 -57.4123 -63.1836 -3.6950 -7.4435 1.6962

JOB |

Energies

Energy Value Units
SCF Done: -500.178477999 Eh
Zero-point correction 0.201965 Eh
Thermal correction to Energy 0.214095 Eh
Thermal correction to Enthalpy 0.215039 Eh
Thermal correction to Gibbs Free Energy 0.161943 Eh
Sum of electronic and zero-point Energies -499.976513 Eh
Sum of electronic and thermal Energies -499.964383 Eh
Sum of electronic and thermal Enthalpies -499.963439 Eh
Sum of electronic and thermal Free Energies -500.016535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2728 1.5306 1.5640 3.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4116 -58.7676 -62.3153 1.3968 -8.4113 -2.9364

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