GENERAL INFO

Title: 000179840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109848
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: -728.019113547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5197 -2.4312 1.6061 2.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6070 -98.0111 -103.0723 13.4377 -5.7558 5.0876

JOB |

Energies

Energy Value Units
SCF Done: -728.019097403 Eh
Zero-point correction 0.292522 Eh
Thermal correction to Energy 0.308783 Eh
Thermal correction to Enthalpy 0.309728 Eh
Thermal correction to Gibbs Free Energy 0.247255 Eh
Sum of electronic and zero-point Energies -727.726575 Eh
Sum of electronic and thermal Energies -727.710314 Eh
Sum of electronic and thermal Enthalpies -727.709370 Eh
Sum of electronic and thermal Free Energies -727.771842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3966 2.1240 2.0231 2.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5380 -96.5140 -105.7164 11.8723 8.2284 -4.7571

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