GENERAL INFO

Title: 000040791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -750.033591677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7316 0.1213 1.0402 1.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6459 -98.0184 -101.2714 -5.3408 3.0373 1.0306

JOB |

Energies

Energy Value Units
SCF Done: -750.033537545 Eh
Zero-point correction 0.309469 Eh
Thermal correction to Energy 0.326962 Eh
Thermal correction to Enthalpy 0.327907 Eh
Thermal correction to Gibbs Free Energy 0.260263 Eh
Sum of electronic and zero-point Energies -749.724068 Eh
Sum of electronic and thermal Energies -749.706575 Eh
Sum of electronic and thermal Enthalpies -749.705631 Eh
Sum of electronic and thermal Free Energies -749.773274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7583 0.3015 -0.9832 1.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9071 -99.4694 -101.8216 5.5114 3.0231 -1.6742

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