GENERAL INFO

Title: 000198104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -652.335795916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3939 1.8634 0.1809 2.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9761 -77.6841 -84.1871 -6.3219 -1.9836 2.2528

JOB |

Energies

Energy Value Units
SCF Done: -652.335778936 Eh
Zero-point correction 0.224827 Eh
Thermal correction to Energy 0.238970 Eh
Thermal correction to Enthalpy 0.239914 Eh
Thermal correction to Gibbs Free Energy 0.183194 Eh
Sum of electronic and zero-point Energies -652.110951 Eh
Sum of electronic and thermal Energies -652.096809 Eh
Sum of electronic and thermal Enthalpies -652.095865 Eh
Sum of electronic and thermal Free Energies -652.152585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2865 1.9323 0.2459 2.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2664 -78.1747 -84.4572 -5.8226 -1.3057 1.4750

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