GENERAL INFO

Title: 000228378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O4
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: -919.010000025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 -0.2901 -0.3580 0.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7074 -106.6604 -111.7085 6.4806 6.4237 -3.2410

JOB |

Energies

Energy Value Units
SCF Done: -919.010003938 Eh
Zero-point correction 0.282359 Eh
Thermal correction to Energy 0.301137 Eh
Thermal correction to Enthalpy 0.302081 Eh
Thermal correction to Gibbs Free Energy 0.235130 Eh
Sum of electronic and zero-point Energies -918.727645 Eh
Sum of electronic and thermal Energies -918.708867 Eh
Sum of electronic and thermal Enthalpies -918.707923 Eh
Sum of electronic and thermal Free Energies -918.774874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0740 0.4176 0.1802 0.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4368 -107.8557 -107.7253 -8.3820 -3.0935 -3.2031

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