GENERAL INFO

Title: 000077664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -501.330050619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0279 4.4215 1.9809 4.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4282 -66.3732 -58.1386 0.0236 -0.0189 0.0897

JOB |

Energies

Energy Value Units
SCF Done: -501.330043027 Eh
Zero-point correction 0.223757 Eh
Thermal correction to Energy 0.236715 Eh
Thermal correction to Enthalpy 0.237660 Eh
Thermal correction to Gibbs Free Energy 0.183019 Eh
Sum of electronic and zero-point Energies -501.106286 Eh
Sum of electronic and thermal Energies -501.093328 Eh
Sum of electronic and thermal Enthalpies -501.092383 Eh
Sum of electronic and thermal Free Energies -501.147024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0273 -3.7586 3.0573 4.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4287 -65.7991 -59.0860 0.0253 0.0064 2.2236

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