GENERAL INFO

Title: 000207116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.749257340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0291 -1.0655 -0.1964 3.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4903 -83.3204 -89.2812 5.2306 -7.6794 1.1293

JOB |

Energies

Energy Value Units
SCF Done: -671.749241839 Eh
Zero-point correction 0.269865 Eh
Thermal correction to Energy 0.283977 Eh
Thermal correction to Enthalpy 0.284921 Eh
Thermal correction to Gibbs Free Energy 0.228124 Eh
Sum of electronic and zero-point Energies -671.479377 Eh
Sum of electronic and thermal Energies -671.465265 Eh
Sum of electronic and thermal Enthalpies -671.464321 Eh
Sum of electronic and thermal Free Energies -671.521118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0953 -0.8679 -0.1218 3.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1798 -83.8755 -89.6694 4.6380 -8.0217 1.1129

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