GENERAL INFO

Title: 000242761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO2
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: -747.949732934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7992 1.7541 1.1850 3.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7249 -90.9869 -103.9396 -10.4949 -4.9195 4.8473

JOB |

Energies

Energy Value Units
SCF Done: -747.949736282 Eh
Zero-point correction 0.280255 Eh
Thermal correction to Energy 0.296850 Eh
Thermal correction to Enthalpy 0.297794 Eh
Thermal correction to Gibbs Free Energy 0.233198 Eh
Sum of electronic and zero-point Energies -747.669481 Eh
Sum of electronic and thermal Energies -747.652886 Eh
Sum of electronic and thermal Enthalpies -747.651942 Eh
Sum of electronic and thermal Free Energies -747.716538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7849 -1.9130 0.9497 3.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5262 -90.2652 -105.0484 -11.7002 3.5753 -2.7389

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