GENERAL INFO

Title: 000026834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 2
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: -841.171274097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3068 1.0564 -2.3234 2.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9633 -115.5636 -112.6391 -14.9632 -4.5877 0.2518

JOB |

Energies

Energy Value Units
SCF Done: -841.171223220 Eh
Zero-point correction 0.303013 Eh
Thermal correction to Energy 0.319935 Eh
Thermal correction to Enthalpy 0.320879 Eh
Thermal correction to Gibbs Free Energy 0.255565 Eh
Sum of electronic and zero-point Energies -840.868210 Eh
Sum of electronic and thermal Energies -840.851288 Eh
Sum of electronic and thermal Enthalpies -840.850344 Eh
Sum of electronic and thermal Free Energies -840.915658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3219 -1.1209 2.2908 2.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1586 -115.3885 -112.9287 15.0625 4.5393 0.1125

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