GENERAL INFO

Title: 000175270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 3
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: -878.288102653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2262 -2.3528 0.8331 7.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0497 -114.0621 -112.2877 -15.7227 17.8785 -4.2214

JOB |

Energies

Energy Value Units
SCF Done: -878.288031960 Eh
Zero-point correction 0.296754 Eh
Thermal correction to Energy 0.316164 Eh
Thermal correction to Enthalpy 0.317108 Eh
Thermal correction to Gibbs Free Energy 0.248077 Eh
Sum of electronic and zero-point Energies -877.991278 Eh
Sum of electronic and thermal Energies -877.971868 Eh
Sum of electronic and thermal Enthalpies -877.970923 Eh
Sum of electronic and thermal Free Energies -878.039955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2411 2.3977 0.5160 7.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1682 -112.4971 -114.0362 -18.9304 -15.1253 4.1474

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