GENERAL INFO

Title: 000058963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38015
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: -728.040522353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1813 0.3268 -2.0782 2.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1620 -100.1493 -97.1438 1.0360 -5.9703 -5.5238

JOB |

Energies

Energy Value Units
SCF Done: -728.040520046 Eh
Zero-point correction 0.295437 Eh
Thermal correction to Energy 0.310436 Eh
Thermal correction to Enthalpy 0.311380 Eh
Thermal correction to Gibbs Free Energy 0.252802 Eh
Sum of electronic and zero-point Energies -727.745083 Eh
Sum of electronic and thermal Energies -727.730084 Eh
Sum of electronic and thermal Enthalpies -727.729140 Eh
Sum of electronic and thermal Free Energies -727.787718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0597 0.3585 -2.1374 2.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8739 -100.1445 -97.9126 1.2411 -5.8717 -5.3046

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