GENERAL INFO

Title: 000207155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 3
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: -975.265852483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8017 -2.6420 1.2283 3.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6884 -122.8273 -128.2033 -20.4157 -5.0947 -3.3761

JOB |

Energies

Energy Value Units
SCF Done: -975.265892424 Eh
Zero-point correction 0.310600 Eh
Thermal correction to Energy 0.328260 Eh
Thermal correction to Enthalpy 0.329204 Eh
Thermal correction to Gibbs Free Energy 0.264173 Eh
Sum of electronic and zero-point Energies -974.955292 Eh
Sum of electronic and thermal Energies -974.937633 Eh
Sum of electronic and thermal Enthalpies -974.936689 Eh
Sum of electronic and thermal Free Energies -975.001719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7978 -2.7371 -1.0021 3.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4790 -122.1934 -128.4675 20.2738 -6.5777 2.3337

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