GENERAL INFO

Title: 000045052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 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: -749.071024584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5231 2.1033 -4.2306 4.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4439 -91.2794 -109.9452 -1.5600 0.0212 2.1292

JOB |

Energies

Energy Value Units
SCF Done: -749.071040941 Eh
Zero-point correction 0.299302 Eh
Thermal correction to Energy 0.317806 Eh
Thermal correction to Enthalpy 0.318751 Eh
Thermal correction to Gibbs Free Energy 0.250596 Eh
Sum of electronic and zero-point Energies -748.771739 Eh
Sum of electronic and thermal Energies -748.753235 Eh
Sum of electronic and thermal Enthalpies -748.752290 Eh
Sum of electronic and thermal Free Energies -748.820445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7611 2.0343 3.9184 4.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5550 -92.9458 -110.1014 -1.1193 -3.3463 -3.2376

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