GENERAL INFO

Title: 000093156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -823.985161212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1592 0.0618 -1.4649 2.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7171 -103.4429 -118.6258 3.0352 3.8869 -0.0806

JOB |

Energies

Energy Value Units
SCF Done: -823.985163410 Eh
Zero-point correction 0.289510 Eh
Thermal correction to Energy 0.308146 Eh
Thermal correction to Enthalpy 0.309090 Eh
Thermal correction to Gibbs Free Energy 0.241437 Eh
Sum of electronic and zero-point Energies -823.695654 Eh
Sum of electronic and thermal Energies -823.677017 Eh
Sum of electronic and thermal Enthalpies -823.676073 Eh
Sum of electronic and thermal Free Energies -823.743727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1462 -0.0636 1.4842 2.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3578 -103.5897 -118.7061 -2.7402 3.1052 1.1771

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