GENERAL INFO

Title: 000214982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O3
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: -878.385569065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0418 -0.2222 -1.1660 2.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1350 -109.1864 -127.6962 3.4429 5.3770 -10.7150

JOB |

Energies

Energy Value Units
SCF Done: -878.385510692 Eh
Zero-point correction 0.301926 Eh
Thermal correction to Energy 0.319455 Eh
Thermal correction to Enthalpy 0.320399 Eh
Thermal correction to Gibbs Free Energy 0.253949 Eh
Sum of electronic and zero-point Energies -878.083585 Eh
Sum of electronic and thermal Energies -878.066055 Eh
Sum of electronic and thermal Enthalpies -878.065111 Eh
Sum of electronic and thermal Free Energies -878.131562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0459 -0.1929 -1.1638 2.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0867 -110.6701 -126.5882 2.8018 4.9826 -11.8482

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