GENERAL INFO

Title: 000222007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO4
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: -898.080207798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4265 4.8056 2.0227 5.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8881 -118.9085 -109.5705 17.6852 5.2554 -4.1736

JOB |

Energies

Energy Value Units
SCF Done: -898.080096746 Eh
Zero-point correction 0.287027 Eh
Thermal correction to Energy 0.305090 Eh
Thermal correction to Enthalpy 0.306034 Eh
Thermal correction to Gibbs Free Energy 0.238530 Eh
Sum of electronic and zero-point Energies -897.793070 Eh
Sum of electronic and thermal Energies -897.775007 Eh
Sum of electronic and thermal Enthalpies -897.774063 Eh
Sum of electronic and thermal Free Energies -897.841566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4632 1.3356 -5.0297 5.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0138 -107.7804 -120.6095 3.4792 -16.7645 0.8212

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