GENERAL INFO

Title: 000251436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O5
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: -918.079734879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4982 2.8705 -4.0406 6.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8447 -97.2592 -117.6407 12.9270 -2.6088 0.4169

JOB |

Energies

Energy Value Units
SCF Done: -918.079616828 Eh
Zero-point correction 0.272160 Eh
Thermal correction to Energy 0.292263 Eh
Thermal correction to Enthalpy 0.293207 Eh
Thermal correction to Gibbs Free Energy 0.218448 Eh
Sum of electronic and zero-point Energies -917.807456 Eh
Sum of electronic and thermal Energies -917.787354 Eh
Sum of electronic and thermal Enthalpies -917.786410 Eh
Sum of electronic and thermal Free Energies -917.861169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7727 4.6030 -2.8155 6.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5533 -105.1280 -117.3164 11.8628 -0.1147 4.9026

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