GENERAL INFO

Title: 000148890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -786.976648839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0253 2.7949 0.5147 3.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0061 -102.9366 -116.8786 12.8266 2.0746 2.6535

JOB |

Energies

Energy Value Units
SCF Done: -786.976612545 Eh
Zero-point correction 0.294112 Eh
Thermal correction to Energy 0.310816 Eh
Thermal correction to Enthalpy 0.311760 Eh
Thermal correction to Gibbs Free Energy 0.248753 Eh
Sum of electronic and zero-point Energies -786.682501 Eh
Sum of electronic and thermal Energies -786.665797 Eh
Sum of electronic and thermal Enthalpies -786.664852 Eh
Sum of electronic and thermal Free Energies -786.727859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0266 2.8409 0.0283 3.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4428 -102.3708 -117.3729 -12.3632 -0.1069 -0.0247

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