GENERAL INFO

Title: 000019842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15284
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: -671.821910011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3140 -0.6050 2.0592 2.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4261 -83.7364 -95.6301 -1.3411 7.1915 -2.3121

JOB |

Energies

Energy Value Units
SCF Done: -671.821881318 Eh
Zero-point correction 0.266143 Eh
Thermal correction to Energy 0.282894 Eh
Thermal correction to Enthalpy 0.283838 Eh
Thermal correction to Gibbs Free Energy 0.220583 Eh
Sum of electronic and zero-point Energies -671.555739 Eh
Sum of electronic and thermal Energies -671.538987 Eh
Sum of electronic and thermal Enthalpies -671.538043 Eh
Sum of electronic and thermal Free Energies -671.601299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2396 -0.7763 -2.0477 2.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1266 -83.1902 -95.5577 2.6432 7.0030 2.5971

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