GENERAL INFO

Title: 000158734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 4
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: -1052.70505085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7103 3.8869 -4.1862 6.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0297 -134.7261 -128.6506 -11.8312 -4.8656 -6.4295

JOB |

Energies

Energy Value Units
SCF Done: -1052.70501979 Eh
Zero-point correction 0.352926 Eh
Thermal correction to Energy 0.375754 Eh
Thermal correction to Enthalpy 0.376698 Eh
Thermal correction to Gibbs Free Energy 0.299728 Eh
Sum of electronic and zero-point Energies -1052.352094 Eh
Sum of electronic and thermal Energies -1052.329266 Eh
Sum of electronic and thermal Enthalpies -1052.328322 Eh
Sum of electronic and thermal Free Energies -1052.405291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8482 -4.1439 3.7972 6.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7809 -133.6013 -130.4119 11.2147 5.5479 -6.8354

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