GENERAL INFO

Title: 000119497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -805.829763798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0958 -2.4704 -0.0192 2.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1977 -83.5422 -109.8126 -7.7079 -0.0704 0.1428

JOB |

Energies

Energy Value Units
SCF Done: -805.829760771 Eh
Zero-point correction 0.272553 Eh
Thermal correction to Energy 0.289709 Eh
Thermal correction to Enthalpy 0.290654 Eh
Thermal correction to Gibbs Free Energy 0.228921 Eh
Sum of electronic and zero-point Energies -805.557208 Eh
Sum of electronic and thermal Energies -805.540051 Eh
Sum of electronic and thermal Enthalpies -805.539107 Eh
Sum of electronic and thermal Free Energies -805.600840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1441 2.4681 0.0030 2.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9122 -83.7046 -109.8131 8.0240 0.0072 0.0090

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