GENERAL INFO

Title: 000213574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO4
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: -899.343576058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0533 -1.2641 -1.4767 3.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7100 -115.6182 -107.8730 -1.1699 1.0089 -1.4563

JOB |

Energies

Energy Value Units
SCF Done: -899.343566078 Eh
Zero-point correction 0.307713 Eh
Thermal correction to Energy 0.328588 Eh
Thermal correction to Enthalpy 0.329532 Eh
Thermal correction to Gibbs Free Energy 0.256024 Eh
Sum of electronic and zero-point Energies -899.035853 Eh
Sum of electronic and thermal Energies -899.014978 Eh
Sum of electronic and thermal Enthalpies -899.014034 Eh
Sum of electronic and thermal Free Energies -899.087542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2213 2.8371 -1.8871 3.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6304 -111.6044 -108.7068 -0.2139 1.9606 2.0322

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