GENERAL INFO

Title: 000074618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -729.734437582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8892 -2.4275 -0.0170 3.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4171 -78.3192 -97.2913 -8.9764 -0.0202 0.5892

JOB |

Energies

Energy Value Units
SCF Done: -729.734434260 Eh
Zero-point correction 0.263558 Eh
Thermal correction to Energy 0.278259 Eh
Thermal correction to Enthalpy 0.279203 Eh
Thermal correction to Gibbs Free Energy 0.220776 Eh
Sum of electronic and zero-point Energies -729.470876 Eh
Sum of electronic and thermal Energies -729.456175 Eh
Sum of electronic and thermal Enthalpies -729.455231 Eh
Sum of electronic and thermal Free Energies -729.513658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8669 -2.4539 -0.0066 3.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6371 -78.2740 -97.3047 9.2658 0.0471 0.0232

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