GENERAL INFO

Title: 000059359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -864.223661201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1275 -2.3067 -0.8750 6.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6084 -112.8471 -128.1516 -17.6087 -8.6701 0.1941

JOB |

Energies

Energy Value Units
SCF Done: -864.223650735 Eh
Zero-point correction 0.327646 Eh
Thermal correction to Energy 0.346264 Eh
Thermal correction to Enthalpy 0.347209 Eh
Thermal correction to Gibbs Free Energy 0.278954 Eh
Sum of electronic and zero-point Energies -863.896005 Eh
Sum of electronic and thermal Energies -863.877386 Eh
Sum of electronic and thermal Enthalpies -863.876442 Eh
Sum of electronic and thermal Free Energies -863.944697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1271 2.4508 0.3186 6.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5670 -113.4976 -127.4553 18.9472 4.3123 -1.9169

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