GENERAL INFO

Title: 000199273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118922
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: -728.065226426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3522 -4.0162 -0.1436 4.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1957 -102.2665 -103.2350 14.4567 0.8163 1.3123

JOB |

Energies

Energy Value Units
SCF Done: -728.065223836 Eh
Zero-point correction 0.296062 Eh
Thermal correction to Energy 0.311097 Eh
Thermal correction to Enthalpy 0.312041 Eh
Thermal correction to Gibbs Free Energy 0.253236 Eh
Sum of electronic and zero-point Energies -727.769161 Eh
Sum of electronic and thermal Energies -727.754127 Eh
Sum of electronic and thermal Enthalpies -727.753183 Eh
Sum of electronic and thermal Free Energies -727.811988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3255 -4.0343 -0.0228 4.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1847 -102.4337 -103.3222 14.4771 0.2298 1.2036

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