GENERAL INFO

Title: 000065630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -747.903666637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2234 -2.5719 1.0213 2.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1926 -100.0935 -105.4289 -0.6208 -7.2583 1.2177

JOB |

Energies

Energy Value Units
SCF Done: -747.903620352 Eh
Zero-point correction 0.284025 Eh
Thermal correction to Energy 0.298389 Eh
Thermal correction to Enthalpy 0.299333 Eh
Thermal correction to Gibbs Free Energy 0.240607 Eh
Sum of electronic and zero-point Energies -747.619595 Eh
Sum of electronic and thermal Energies -747.605231 Eh
Sum of electronic and thermal Enthalpies -747.604287 Eh
Sum of electronic and thermal Free Energies -747.663013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2328 2.4748 1.2364 2.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2745 -99.9554 -105.5460 -1.5688 7.2263 -0.8544

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