GENERAL INFO

Title: 000015527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 1
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: -518.165458937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6794 3.4990 -0.0090 5.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8074 -71.4110 -75.7380 -3.0215 -0.0245 0.0506

JOB |

Energies

Energy Value Units
SCF Done: -518.165461549 Eh
Zero-point correction 0.207429 Eh
Thermal correction to Energy 0.219786 Eh
Thermal correction to Enthalpy 0.220730 Eh
Thermal correction to Gibbs Free Energy 0.167487 Eh
Sum of electronic and zero-point Energies -517.958032 Eh
Sum of electronic and thermal Energies -517.945676 Eh
Sum of electronic and thermal Enthalpies -517.944731 Eh
Sum of electronic and thermal Free Energies -517.997974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6518 -3.5356 0.0040 5.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7498 -71.7611 -75.7380 2.6669 0.0322 0.0540

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