GENERAL INFO

Title: 000144166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77412
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: -500.129835887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8464 -1.6133 -0.2639 1.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0158 -57.0778 -61.9721 1.9786 2.3915 -2.2252

JOB |

Energies

Energy Value Units
SCF Done: -500.129783733 Eh
Zero-point correction 0.199969 Eh
Thermal correction to Energy 0.213294 Eh
Thermal correction to Enthalpy 0.214239 Eh
Thermal correction to Gibbs Free Energy 0.160216 Eh
Sum of electronic and zero-point Energies -499.929815 Eh
Sum of electronic and thermal Energies -499.916489 Eh
Sum of electronic and thermal Enthalpies -499.915545 Eh
Sum of electronic and thermal Free Energies -499.969568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8558 -1.5747 -0.4208 1.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3298 -57.0167 -61.9358 1.7339 2.8714 -1.7639

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