GENERAL INFO

Title: 000177189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105132
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: -670.597616204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9174 -2.1270 0.7797 3.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5999 -76.5371 -90.7798 -0.1999 12.3404 0.4244

JOB |

Energies

Energy Value Units
SCF Done: -670.597635034 Eh
Zero-point correction 0.244281 Eh
Thermal correction to Energy 0.259811 Eh
Thermal correction to Enthalpy 0.260755 Eh
Thermal correction to Gibbs Free Energy 0.199363 Eh
Sum of electronic and zero-point Energies -670.353354 Eh
Sum of electronic and thermal Energies -670.337824 Eh
Sum of electronic and thermal Enthalpies -670.336880 Eh
Sum of electronic and thermal Free Energies -670.398272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8904 2.1743 0.7490 3.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7947 -76.7459 -91.2819 -0.7689 -12.0190 -1.1701

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