GENERAL INFO

Title: 000067212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41421
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: -900.176576843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3686 0.7370 -0.2782 3.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1253 -115.5835 -127.1045 -17.3049 0.1003 0.4212

JOB |

Energies

Energy Value Units
SCF Done: -900.176517642 Eh
Zero-point correction 0.304934 Eh
Thermal correction to Energy 0.323027 Eh
Thermal correction to Enthalpy 0.323971 Eh
Thermal correction to Gibbs Free Energy 0.257853 Eh
Sum of electronic and zero-point Energies -899.871584 Eh
Sum of electronic and thermal Energies -899.853491 Eh
Sum of electronic and thermal Enthalpies -899.852547 Eh
Sum of electronic and thermal Free Energies -899.918665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4029 -0.5617 -0.2688 3.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4154 -113.8064 -127.0948 -17.9162 -0.0436 -0.5242

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