GENERAL INFO

Title: 000202376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -746.718878732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1082 -0.0142 -0.5473 3.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4219 -115.8654 -93.0864 0.0297 -2.0223 -6.4797

JOB |

Energies

Energy Value Units
SCF Done: -746.718910432 Eh
Zero-point correction 0.257986 Eh
Thermal correction to Energy 0.273449 Eh
Thermal correction to Enthalpy 0.274393 Eh
Thermal correction to Gibbs Free Energy 0.213352 Eh
Sum of electronic and zero-point Energies -746.460924 Eh
Sum of electronic and thermal Energies -746.445462 Eh
Sum of electronic and thermal Enthalpies -746.444517 Eh
Sum of electronic and thermal Free Energies -746.505559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1079 -0.1620 0.5274 3.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7930 -117.5425 -91.4130 0.6753 -1.8759 -0.9958

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