GENERAL INFO

Title: 000155726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -918.030350205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4716 1.9026 -3.4452 5.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3409 -115.3755 -112.8351 -21.1611 17.4202 0.8164

JOB |

Energies

Energy Value Units
SCF Done: -918.030354254 Eh
Zero-point correction 0.273285 Eh
Thermal correction to Energy 0.292575 Eh
Thermal correction to Enthalpy 0.293519 Eh
Thermal correction to Gibbs Free Energy 0.223170 Eh
Sum of electronic and zero-point Energies -917.757069 Eh
Sum of electronic and thermal Energies -917.737779 Eh
Sum of electronic and thermal Enthalpies -917.736835 Eh
Sum of electronic and thermal Free Energies -917.807184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3307 1.8811 3.6317 5.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9075 -115.8240 -113.9276 21.1427 17.1318 -1.9034

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