GENERAL INFO

Title: 000024124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 4
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: -689.486308092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.0522 0.0002 2.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6536 -77.5365 -81.8342 0.0018 -15.1552 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -689.486323155 Eh
Zero-point correction 0.225330 Eh
Thermal correction to Energy 0.240186 Eh
Thermal correction to Enthalpy 0.241131 Eh
Thermal correction to Gibbs Free Energy 0.181992 Eh
Sum of electronic and zero-point Energies -689.260993 Eh
Sum of electronic and thermal Energies -689.246137 Eh
Sum of electronic and thermal Enthalpies -689.245193 Eh
Sum of electronic and thermal Free Energies -689.304331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0521 0.0000 2.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9327 -77.9803 -83.5556 -0.0004 14.9320 0.0001

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