GENERAL INFO

Title: 000186735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -802.051347305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2954 0.6646 -0.0080 3.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1240 -114.7815 -106.4884 0.5705 0.5620 7.1570

JOB |

Energies

Energy Value Units
SCF Done: -802.051335113 Eh
Zero-point correction 0.276645 Eh
Thermal correction to Energy 0.292448 Eh
Thermal correction to Enthalpy 0.293392 Eh
Thermal correction to Gibbs Free Energy 0.232256 Eh
Sum of electronic and zero-point Energies -801.774690 Eh
Sum of electronic and thermal Energies -801.758887 Eh
Sum of electronic and thermal Enthalpies -801.757943 Eh
Sum of electronic and thermal Free Energies -801.819079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2850 -0.7141 -0.0188 3.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6919 -114.6885 -106.5755 -0.9131 -0.7236 7.2337

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