GENERAL INFO

Title: 000029427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -729.268994555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4671 3.6289 -1.2937 4.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0150 -97.5795 -106.9209 1.4113 -2.3753 -1.2851

JOB |

Energies

Energy Value Units
SCF Done: -729.269002631 Eh
Zero-point correction 0.317945 Eh
Thermal correction to Energy 0.334095 Eh
Thermal correction to Enthalpy 0.335040 Eh
Thermal correction to Gibbs Free Energy 0.272594 Eh
Sum of electronic and zero-point Energies -728.951057 Eh
Sum of electronic and thermal Energies -728.934907 Eh
Sum of electronic and thermal Enthalpies -728.933963 Eh
Sum of electronic and thermal Free Energies -728.996409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4945 -3.5825 -1.3678 4.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0488 -97.7019 -106.8408 2.1285 2.6918 1.5043

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