GENERAL INFO

Title: 000187976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -727.302801548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4514 -3.3067 -0.2979 3.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6993 -82.2707 -97.1678 -4.3265 -6.1137 1.4478

JOB |

Energies

Energy Value Units
SCF Done: -727.302751027 Eh
Zero-point correction 0.215816 Eh
Thermal correction to Energy 0.229595 Eh
Thermal correction to Enthalpy 0.230539 Eh
Thermal correction to Gibbs Free Energy 0.175376 Eh
Sum of electronic and zero-point Energies -727.086935 Eh
Sum of electronic and thermal Energies -727.073156 Eh
Sum of electronic and thermal Enthalpies -727.072212 Eh
Sum of electronic and thermal Free Energies -727.127375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2239 3.3832 0.4307 3.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6379 -82.2447 -97.5700 3.5756 4.9390 1.6160

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