GENERAL INFO

Title: 000185914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -766.572272921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1299 -0.0892 0.0271 0.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1437 -88.1875 -106.0377 10.5990 -3.2775 0.4874

JOB |

Energies

Energy Value Units
SCF Done: -766.572267169 Eh
Zero-point correction 0.244462 Eh
Thermal correction to Energy 0.260159 Eh
Thermal correction to Enthalpy 0.261103 Eh
Thermal correction to Gibbs Free Energy 0.199194 Eh
Sum of electronic and zero-point Energies -766.327805 Eh
Sum of electronic and thermal Energies -766.312108 Eh
Sum of electronic and thermal Enthalpies -766.311164 Eh
Sum of electronic and thermal Free Energies -766.373073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1308 -0.0878 -0.0269 0.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9102 -88.3595 -106.0936 -10.6208 -3.2663 -0.4569

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