GENERAL INFO

Title: 000050216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -690.445615657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8028 -2.2880 0.7953 2.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9908 -90.8443 -89.9232 -1.8215 1.3542 0.5062

JOB |

Energies

Energy Value Units
SCF Done: -690.445601238 Eh
Zero-point correction 0.230595 Eh
Thermal correction to Energy 0.246221 Eh
Thermal correction to Enthalpy 0.247166 Eh
Thermal correction to Gibbs Free Energy 0.184265 Eh
Sum of electronic and zero-point Energies -690.215006 Eh
Sum of electronic and thermal Energies -690.199380 Eh
Sum of electronic and thermal Enthalpies -690.198436 Eh
Sum of electronic and thermal Free Energies -690.261336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7105 2.4227 0.3716 2.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7104 -90.8210 -89.8148 -0.3308 -0.8486 -0.4426

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