GENERAL INFO

Title: 000055144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -900.134605752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1494 5.2171 -0.0087 6.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3048 -104.1593 -122.9519 17.4727 3.4243 6.1239

JOB |

Energies

Energy Value Units
SCF Done: -900.134531707 Eh
Zero-point correction 0.303475 Eh
Thermal correction to Energy 0.322115 Eh
Thermal correction to Enthalpy 0.323059 Eh
Thermal correction to Gibbs Free Energy 0.255502 Eh
Sum of electronic and zero-point Energies -899.831056 Eh
Sum of electronic and thermal Energies -899.812417 Eh
Sum of electronic and thermal Enthalpies -899.811472 Eh
Sum of electronic and thermal Free Energies -899.879029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7798 5.4874 0.1747 6.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9232 -107.3678 -123.9325 -19.8932 2.8067 -3.9900

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