GENERAL INFO

Title: 000102207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82141
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: -729.640972967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0712 -3.5876 -0.1411 3.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9687 -94.5329 -98.7271 8.0850 0.3854 0.1551

JOB |

Energies

Energy Value Units
SCF Done: -729.640970319 Eh
Zero-point correction 0.257093 Eh
Thermal correction to Energy 0.274206 Eh
Thermal correction to Enthalpy 0.275150 Eh
Thermal correction to Gibbs Free Energy 0.209375 Eh
Sum of electronic and zero-point Energies -729.383878 Eh
Sum of electronic and thermal Energies -729.366764 Eh
Sum of electronic and thermal Enthalpies -729.365820 Eh
Sum of electronic and thermal Free Energies -729.431595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0223 3.6043 0.0481 3.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2464 -94.9596 -98.7360 -6.8390 -0.1025 -0.0921

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