GENERAL INFO

Title: 000178220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104749
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: -802.020727582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6170 1.4880 -0.8142 1.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6166 -87.3763 -111.6306 7.2448 3.0578 -1.5760

JOB |

Energies

Energy Value Units
SCF Done: -802.020723170 Eh
Zero-point correction 0.275925 Eh
Thermal correction to Energy 0.292143 Eh
Thermal correction to Enthalpy 0.293087 Eh
Thermal correction to Gibbs Free Energy 0.231404 Eh
Sum of electronic and zero-point Energies -801.744798 Eh
Sum of electronic and thermal Energies -801.728580 Eh
Sum of electronic and thermal Enthalpies -801.727636 Eh
Sum of electronic and thermal Free Energies -801.789319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6495 1.4800 -0.8035 1.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2110 -87.6857 -111.5682 7.8520 2.9439 -1.4901

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