GENERAL INFO

Title: 000031156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 1
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: -728.087134557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1145 -1.1836 -1.3427 5.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0074 -95.7835 -104.2570 -10.2903 -2.8572 -5.4566

JOB |

Energies

Energy Value Units
SCF Done: -728.087118800 Eh
Zero-point correction 0.297458 Eh
Thermal correction to Energy 0.311921 Eh
Thermal correction to Enthalpy 0.312865 Eh
Thermal correction to Gibbs Free Energy 0.256518 Eh
Sum of electronic and zero-point Energies -727.789661 Eh
Sum of electronic and thermal Energies -727.775198 Eh
Sum of electronic and thermal Enthalpies -727.774253 Eh
Sum of electronic and thermal Free Energies -727.830601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1438 -1.0325 1.3551 5.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8421 -95.1373 -104.2930 10.1586 -3.2388 5.4164

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