GENERAL INFO

Title: 000248875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O3
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: -614.376953816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8021 -1.1193 -2.9255 5.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9195 -87.6685 -75.6235 -1.7220 -6.0223 3.5100

JOB |

Energies

Energy Value Units
SCF Done: -614.376956734 Eh
Zero-point correction 0.223418 Eh
Thermal correction to Energy 0.235605 Eh
Thermal correction to Enthalpy 0.236549 Eh
Thermal correction to Gibbs Free Energy 0.185514 Eh
Sum of electronic and zero-point Energies -614.153539 Eh
Sum of electronic and thermal Energies -614.141352 Eh
Sum of electronic and thermal Enthalpies -614.140408 Eh
Sum of electronic and thermal Free Energies -614.191442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7447 -1.1458 3.0078 5.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5757 -87.6017 -75.8974 1.8076 -6.5099 -3.5670

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