GENERAL INFO

Title: 000059037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -825.166809724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1836 -1.0361 -0.3411 2.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9660 -110.7222 -110.8341 12.3848 -6.7073 5.8205

JOB |

Energies

Energy Value Units
SCF Done: -825.166745526 Eh
Zero-point correction 0.314481 Eh
Thermal correction to Energy 0.331993 Eh
Thermal correction to Enthalpy 0.332937 Eh
Thermal correction to Gibbs Free Energy 0.265528 Eh
Sum of electronic and zero-point Energies -824.852265 Eh
Sum of electronic and thermal Energies -824.834753 Eh
Sum of electronic and thermal Enthalpies -824.833809 Eh
Sum of electronic and thermal Free Energies -824.901217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1638 -0.3126 1.0859 2.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1744 -116.2030 -105.4780 -12.5675 6.1579 2.1132

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