GENERAL INFO

Title: 000012478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 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: -974.476014135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3758 -1.2386 2.4034 4.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1846 -115.2740 -121.9334 1.2162 2.3803 2.3614

JOB |

Energies

Energy Value Units
SCF Done: -974.475981333 Eh
Zero-point correction 0.313526 Eh
Thermal correction to Energy 0.334321 Eh
Thermal correction to Enthalpy 0.335265 Eh
Thermal correction to Gibbs Free Energy 0.262800 Eh
Sum of electronic and zero-point Energies -974.162455 Eh
Sum of electronic and thermal Energies -974.141660 Eh
Sum of electronic and thermal Enthalpies -974.140716 Eh
Sum of electronic and thermal Free Energies -974.213181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1553 -2.8806 0.6732 4.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6960 -120.1426 -117.2160 -2.1487 1.5515 3.9434

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