GENERAL INFO

Title: 000079878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1051.61935972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3382 3.4532 -2.9597 7.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7407 -128.9844 -131.7709 14.6542 -7.1969 4.0759

JOB |

Energies

Energy Value Units
SCF Done: -1051.61927590 Eh
Zero-point correction 0.331418 Eh
Thermal correction to Energy 0.352939 Eh
Thermal correction to Enthalpy 0.353884 Eh
Thermal correction to Gibbs Free Energy 0.280461 Eh
Sum of electronic and zero-point Energies -1051.287857 Eh
Sum of electronic and thermal Energies -1051.266337 Eh
Sum of electronic and thermal Enthalpies -1051.265392 Eh
Sum of electronic and thermal Free Energies -1051.338815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1350 4.6145 1.3922 7.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1032 -133.9008 -128.7831 -15.6224 -2.0576 -4.2460

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