GENERAL INFO

Title: 000031903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -746.734203741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2257 2.2346 -0.3777 3.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6861 -113.7585 -102.8761 -5.3713 3.5016 2.5145

JOB |

Energies

Energy Value Units
SCF Done: -746.734294405 Eh
Zero-point correction 0.257271 Eh
Thermal correction to Energy 0.272919 Eh
Thermal correction to Enthalpy 0.273863 Eh
Thermal correction to Gibbs Free Energy 0.215066 Eh
Sum of electronic and zero-point Energies -746.477024 Eh
Sum of electronic and thermal Energies -746.461376 Eh
Sum of electronic and thermal Enthalpies -746.460431 Eh
Sum of electronic and thermal Free Energies -746.519228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1916 -2.2988 -0.0139 3.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0054 -114.5347 -102.4805 -5.6694 -0.0334 -0.0431

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