GENERAL INFO

Title: 000054444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34780
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: -749.100732369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6153 -1.1165 -0.6004 1.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1525 -94.0619 -99.3942 7.9964 1.8723 -0.9422

JOB |

Energies

Energy Value Units
SCF Done: -749.100736590 Eh
Zero-point correction 0.304007 Eh
Thermal correction to Energy 0.319329 Eh
Thermal correction to Enthalpy 0.320273 Eh
Thermal correction to Gibbs Free Energy 0.264131 Eh
Sum of electronic and zero-point Energies -748.796730 Eh
Sum of electronic and thermal Energies -748.781408 Eh
Sum of electronic and thermal Enthalpies -748.780464 Eh
Sum of electronic and thermal Free Energies -748.836606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6374 1.1297 -0.5507 1.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0142 -94.2116 -99.3953 8.1421 -1.7780 1.2782

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