GENERAL INFO

Title: 000080004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50922
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: -500.188806998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0438 -1.1532 -1.2053 2.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2731 -63.6470 -66.5566 -5.4070 -2.1197 3.3386

JOB |

Energies

Energy Value Units
SCF Done: -500.188747314 Eh
Zero-point correction 0.203202 Eh
Thermal correction to Energy 0.215642 Eh
Thermal correction to Enthalpy 0.216586 Eh
Thermal correction to Gibbs Free Energy 0.164422 Eh
Sum of electronic and zero-point Energies -499.985545 Eh
Sum of electronic and thermal Energies -499.973105 Eh
Sum of electronic and thermal Enthalpies -499.972161 Eh
Sum of electronic and thermal Free Energies -500.024325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2714 1.9364 -1.2627 2.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3646 -66.6289 -66.7567 -0.4097 3.1064 -1.9505

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