GENERAL INFO

Title: 000016412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10686
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: -670.482986868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1588 -0.0004 -0.0004 0.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6483 -73.2136 -95.2621 -0.0380 0.0183 -11.1172

JOB |

Energies

Energy Value Units
SCF Done: -670.482989562 Eh
Zero-point correction 0.245427 Eh
Thermal correction to Energy 0.259630 Eh
Thermal correction to Enthalpy 0.260574 Eh
Thermal correction to Gibbs Free Energy 0.202605 Eh
Sum of electronic and zero-point Energies -670.237563 Eh
Sum of electronic and thermal Energies -670.223360 Eh
Sum of electronic and thermal Enthalpies -670.222416 Eh
Sum of electronic and thermal Free Energies -670.280385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1587 0.0001 -0.0004 0.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6604 -73.0395 -95.4361 -0.0019 0.0007 10.9420

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