GENERAL INFO

Title: 000040229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -669.384924642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7561 -2.5143 -0.0124 3.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2573 -78.2668 -91.7864 16.9754 0.0609 0.0183

JOB |

Energies

Energy Value Units
SCF Done: -669.384944881 Eh
Zero-point correction 0.222745 Eh
Thermal correction to Energy 0.237099 Eh
Thermal correction to Enthalpy 0.238043 Eh
Thermal correction to Gibbs Free Energy 0.180116 Eh
Sum of electronic and zero-point Energies -669.162200 Eh
Sum of electronic and thermal Energies -669.147846 Eh
Sum of electronic and thermal Enthalpies -669.146902 Eh
Sum of electronic and thermal Free Energies -669.204829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6697 -2.5725 0.0080 3.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4766 -79.3291 -91.7867 -16.6292 0.0335 -0.0015

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