GENERAL INFO

Title: 000288469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2
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: -785.981540491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5709 1.2682 -0.0002 4.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3423 -109.1439 -101.3876 7.3079 0.0046 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -785.981540835 Eh
Zero-point correction 0.281957 Eh
Thermal correction to Energy 0.298342 Eh
Thermal correction to Enthalpy 0.299286 Eh
Thermal correction to Gibbs Free Energy 0.237375 Eh
Sum of electronic and zero-point Energies -785.699584 Eh
Sum of electronic and thermal Energies -785.683199 Eh
Sum of electronic and thermal Enthalpies -785.682255 Eh
Sum of electronic and thermal Free Energies -785.744166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5764 1.2484 0.0004 4.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8042 -109.0522 -101.3876 7.2648 0.0070 -0.0088

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