GENERAL INFO

Title: 000041940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -671.487174026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3067 -3.0056 -1.7896 3.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6535 -98.2279 -90.8266 -8.6913 -4.6148 -1.0607

JOB |

Energies

Energy Value Units
SCF Done: -671.487173774 Eh
Zero-point correction 0.248667 Eh
Thermal correction to Energy 0.264535 Eh
Thermal correction to Enthalpy 0.265479 Eh
Thermal correction to Gibbs Free Energy 0.204264 Eh
Sum of electronic and zero-point Energies -671.238507 Eh
Sum of electronic and thermal Energies -671.222639 Eh
Sum of electronic and thermal Enthalpies -671.221695 Eh
Sum of electronic and thermal Free Energies -671.282910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2931 -2.8823 1.9910 3.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4567 -97.8255 -91.1676 8.0652 -5.1973 1.6003

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