GENERAL INFO

Title: 000030258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -899.370909509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7034 0.5538 -2.7797 3.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4167 -109.5610 -109.4620 -16.1577 -11.3594 4.7456

JOB |

Energies

Energy Value Units
SCF Done: -899.370887297 Eh
Zero-point correction 0.310571 Eh
Thermal correction to Energy 0.328753 Eh
Thermal correction to Enthalpy 0.329697 Eh
Thermal correction to Gibbs Free Energy 0.261533 Eh
Sum of electronic and zero-point Energies -899.060317 Eh
Sum of electronic and thermal Energies -899.042134 Eh
Sum of electronic and thermal Enthalpies -899.041190 Eh
Sum of electronic and thermal Free Energies -899.109354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6056 2.0047 -2.0836 3.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8468 -106.8090 -113.4122 -20.2567 -6.4448 0.7277

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