GENERAL INFO

Title: 000244553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149140
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: -918.920496752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 -0.9618 0.0133 0.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4499 -107.9622 -107.0249 0.0566 1.7399 -0.0152

JOB |

Energies

Energy Value Units
SCF Done: -918.920550928 Eh
Zero-point correction 0.282722 Eh
Thermal correction to Energy 0.300621 Eh
Thermal correction to Enthalpy 0.301565 Eh
Thermal correction to Gibbs Free Energy 0.237607 Eh
Sum of electronic and zero-point Energies -918.637829 Eh
Sum of electronic and thermal Energies -918.619930 Eh
Sum of electronic and thermal Enthalpies -918.618986 Eh
Sum of electronic and thermal Free Energies -918.682944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 0.9621 -0.0010 0.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7704 -107.6517 -106.7045 0.0235 -1.2292 0.0035

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