GENERAL INFO

Title: 000193519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 5
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: -956.099927253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4656 0.2443 -1.5531 2.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4106 -111.9382 -118.3128 2.4545 2.3236 7.8180

JOB |

Energies

Energy Value Units
SCF Done: -956.099903232 Eh
Zero-point correction 0.283574 Eh
Thermal correction to Energy 0.301139 Eh
Thermal correction to Enthalpy 0.302083 Eh
Thermal correction to Gibbs Free Energy 0.237775 Eh
Sum of electronic and zero-point Energies -955.816330 Eh
Sum of electronic and thermal Energies -955.798764 Eh
Sum of electronic and thermal Enthalpies -955.797820 Eh
Sum of electronic and thermal Free Energies -955.862129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5629 -0.8746 1.1872 2.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1470 -107.2157 -122.3930 -2.6776 -0.1916 3.9083

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