GENERAL INFO

Title: 000055348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37138
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: -749.047291887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9297 0.2025 1.4988 1.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0841 -95.6926 -98.2601 3.2586 5.2972 -0.9976

JOB |

Energies

Energy Value Units
SCF Done: -749.047271197 Eh
Zero-point correction 0.299494 Eh
Thermal correction to Energy 0.317474 Eh
Thermal correction to Enthalpy 0.318419 Eh
Thermal correction to Gibbs Free Energy 0.251455 Eh
Sum of electronic and zero-point Energies -748.747777 Eh
Sum of electronic and thermal Energies -748.729797 Eh
Sum of electronic and thermal Enthalpies -748.728853 Eh
Sum of electronic and thermal Free Energies -748.795816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9023 -0.4324 -1.4663 1.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9142 -96.7703 -98.1528 -3.5587 -4.6568 -1.7074

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