GENERAL INFO

Title: 000059146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37887
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: -728.041523832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0327 -0.5235 -1.0890 1.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5523 -93.2233 -106.9245 -2.8234 -1.1058 1.1607

JOB |

Energies

Energy Value Units
SCF Done: -728.041428681 Eh
Zero-point correction 0.295287 Eh
Thermal correction to Energy 0.310743 Eh
Thermal correction to Enthalpy 0.311688 Eh
Thermal correction to Gibbs Free Energy 0.249788 Eh
Sum of electronic and zero-point Energies -727.746142 Eh
Sum of electronic and thermal Energies -727.730685 Eh
Sum of electronic and thermal Enthalpies -727.729741 Eh
Sum of electronic and thermal Free Energies -727.791641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0236 0.5880 1.0559 1.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0812 -93.6415 -107.0400 2.3265 0.8492 0.2042

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