GENERAL INFO

Title: 000042436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -689.243362000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8452 -4.0041 -1.1258 6.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7541 -78.9404 -89.5014 -2.2967 0.3935 -1.2856

JOB |

Energies

Energy Value Units
SCF Done: -689.243337575 Eh
Zero-point correction 0.210611 Eh
Thermal correction to Energy 0.224535 Eh
Thermal correction to Enthalpy 0.225480 Eh
Thermal correction to Gibbs Free Energy 0.169719 Eh
Sum of electronic and zero-point Energies -689.032726 Eh
Sum of electronic and thermal Energies -689.018802 Eh
Sum of electronic and thermal Enthalpies -689.017858 Eh
Sum of electronic and thermal Free Energies -689.073618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5748 3.1090 0.1775 6.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6755 -78.8999 -89.5078 0.2036 -0.3640 -1.6813

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