GENERAL INFO

Title: 000231015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO5
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: -974.508999432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8925 -1.4431 -0.6328 8.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4925 -118.9071 -124.0800 -10.3780 -0.3189 -5.9291

JOB |

Energies

Energy Value Units
SCF Done: -974.508959801 Eh
Zero-point correction 0.313409 Eh
Thermal correction to Energy 0.334676 Eh
Thermal correction to Enthalpy 0.335620 Eh
Thermal correction to Gibbs Free Energy 0.261162 Eh
Sum of electronic and zero-point Energies -974.195551 Eh
Sum of electronic and thermal Energies -974.174284 Eh
Sum of electronic and thermal Enthalpies -974.173340 Eh
Sum of electronic and thermal Free Energies -974.247798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8562 -1.5224 0.8537 8.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4617 -118.3077 -125.0266 10.0472 -0.6626 5.5112

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