GENERAL INFO

Title: 000203103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120926
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: -974.541926961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6587 0.9257 1.2250 4.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6091 -120.8629 -118.7016 -11.0273 -1.7271 2.1616

JOB |

Energies

Energy Value Units
SCF Done: -974.541876790 Eh
Zero-point correction 0.314795 Eh
Thermal correction to Energy 0.334089 Eh
Thermal correction to Enthalpy 0.335033 Eh
Thermal correction to Gibbs Free Energy 0.264977 Eh
Sum of electronic and zero-point Energies -974.227081 Eh
Sum of electronic and thermal Energies -974.207788 Eh
Sum of electronic and thermal Enthalpies -974.206843 Eh
Sum of electronic and thermal Free Energies -974.276899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7228 -0.9200 0.9538 4.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1321 -121.1069 -119.3557 -9.5767 -0.8234 -2.0350

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