GENERAL INFO

Title: 000071452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46345
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: -974.499758461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5867 3.8466 -1.1839 4.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1062 -116.0407 -116.7113 -12.0176 3.2006 6.1043

JOB |

Energies

Energy Value Units
SCF Done: -974.499733310 Eh
Zero-point correction 0.313478 Eh
Thermal correction to Energy 0.333632 Eh
Thermal correction to Enthalpy 0.334576 Eh
Thermal correction to Gibbs Free Energy 0.264085 Eh
Sum of electronic and zero-point Energies -974.186255 Eh
Sum of electronic and thermal Energies -974.166101 Eh
Sum of electronic and thermal Enthalpies -974.165157 Eh
Sum of electronic and thermal Free Energies -974.235648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7373 -3.8357 0.9927 4.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2563 -117.9864 -115.9109 11.8001 -2.3293 5.9962

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