GENERAL INFO

Title: 000291984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO3
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: -861.154089299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3151 1.0586 -0.5754 1.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4869 -102.5726 -121.7735 3.3369 6.9939 0.3588

JOB |

Energies

Energy Value Units
SCF Done: -861.154086606 Eh
Zero-point correction 0.292665 Eh
Thermal correction to Energy 0.309349 Eh
Thermal correction to Enthalpy 0.310294 Eh
Thermal correction to Gibbs Free Energy 0.246989 Eh
Sum of electronic and zero-point Energies -860.861422 Eh
Sum of electronic and thermal Energies -860.844737 Eh
Sum of electronic and thermal Enthalpies -860.843793 Eh
Sum of electronic and thermal Free Energies -860.907097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4627 0.5152 -0.8801 1.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6007 -105.0823 -123.3501 2.5045 2.2381 -2.7686

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