GENERAL INFO

Title: 000283653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.510826403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6115 4.9592 -1.3765 5.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7054 -93.3842 -84.0700 5.9208 2.0780 4.0528

JOB |

Energies

Energy Value Units
SCF Done: -632.510851185 Eh
Zero-point correction 0.239402 Eh
Thermal correction to Energy 0.252586 Eh
Thermal correction to Enthalpy 0.253531 Eh
Thermal correction to Gibbs Free Energy 0.199635 Eh
Sum of electronic and zero-point Energies -632.271450 Eh
Sum of electronic and thermal Energies -632.258265 Eh
Sum of electronic and thermal Enthalpies -632.257321 Eh
Sum of electronic and thermal Free Energies -632.311216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5454 3.6099 -3.6788 5.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3540 -89.3715 -87.0453 0.0743 6.8300 7.3657

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