GENERAL INFO

Title: 000096145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64566
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: -729.738807937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6087 -1.7214 0.9570 3.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7154 -100.8753 -98.0102 -3.3628 2.4737 -2.6777

JOB |

Energies

Energy Value Units
SCF Done: -729.738828417 Eh
Zero-point correction 0.259974 Eh
Thermal correction to Energy 0.276592 Eh
Thermal correction to Enthalpy 0.277536 Eh
Thermal correction to Gibbs Free Energy 0.213037 Eh
Sum of electronic and zero-point Energies -729.478855 Eh
Sum of electronic and thermal Energies -729.462236 Eh
Sum of electronic and thermal Enthalpies -729.461292 Eh
Sum of electronic and thermal Free Energies -729.525792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6484 -1.6192 1.0240 3.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7260 -101.2447 -97.5427 -3.6387 2.7345 -2.5924

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