GENERAL INFO

Title: 000258378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO5
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: -974.577655064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7201 -3.1907 -1.0358 3.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2530 -110.1175 -121.6803 -15.1361 -7.8679 -5.3917

JOB |

Energies

Energy Value Units
SCF Done: -974.577612938 Eh
Zero-point correction 0.310888 Eh
Thermal correction to Energy 0.333549 Eh
Thermal correction to Enthalpy 0.334493 Eh
Thermal correction to Gibbs Free Energy 0.255353 Eh
Sum of electronic and zero-point Energies -974.266725 Eh
Sum of electronic and thermal Energies -974.244064 Eh
Sum of electronic and thermal Enthalpies -974.243120 Eh
Sum of electronic and thermal Free Energies -974.322260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6654 2.9586 -1.6039 3.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7976 -109.4980 -123.0907 -13.1543 10.7740 3.2030

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