GENERAL INFO

Title: 000034143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -670.579940231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0290 2.9318 -0.2212 3.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9867 -75.2940 -90.5439 4.2786 2.6891 -0.4110

JOB |

Energies

Energy Value Units
SCF Done: -670.579945198 Eh
Zero-point correction 0.245423 Eh
Thermal correction to Energy 0.260626 Eh
Thermal correction to Enthalpy 0.261570 Eh
Thermal correction to Gibbs Free Energy 0.202724 Eh
Sum of electronic and zero-point Energies -670.334522 Eh
Sum of electronic and thermal Energies -670.319319 Eh
Sum of electronic and thermal Enthalpies -670.318375 Eh
Sum of electronic and thermal Free Energies -670.377221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8236 3.0014 -0.1235 3.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4357 -76.6329 -90.5741 5.4771 2.8126 -0.1242

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