GENERAL INFO

Title: 000273847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4
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: -689.509357374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0330 -0.7410 0.8273 1.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4471 -77.9837 -82.9352 4.5347 -9.2389 3.6443

JOB |

Energies

Energy Value Units
SCF Done: -689.509477100 Eh
Zero-point correction 0.227806 Eh
Thermal correction to Energy 0.240563 Eh
Thermal correction to Enthalpy 0.241507 Eh
Thermal correction to Gibbs Free Energy 0.188299 Eh
Sum of electronic and zero-point Energies -689.281671 Eh
Sum of electronic and thermal Energies -689.268914 Eh
Sum of electronic and thermal Enthalpies -689.267970 Eh
Sum of electronic and thermal Free Energies -689.321178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.9058 -0.6441 1.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0322 -80.4436 -80.8858 -7.0424 -7.7176 -4.6035

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