GENERAL INFO

Title: 000088104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56735
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: -749.109481216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2221 -2.0627 -4.6782 5.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3778 -91.2390 -111.6488 -1.9004 -2.1995 0.5232

JOB |

Energies

Energy Value Units
SCF Done: -749.109425247 Eh
Zero-point correction 0.303844 Eh
Thermal correction to Energy 0.320290 Eh
Thermal correction to Enthalpy 0.321234 Eh
Thermal correction to Gibbs Free Energy 0.258838 Eh
Sum of electronic and zero-point Energies -748.805581 Eh
Sum of electronic and thermal Energies -748.789135 Eh
Sum of electronic and thermal Enthalpies -748.788191 Eh
Sum of electronic and thermal Free Energies -748.850587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4640 3.1814 -3.9816 5.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9675 -92.9144 -111.3323 -2.4890 1.4505 5.2508

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