GENERAL INFO

Title: 000232151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139398
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: -632.498648814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1483 0.0392 2.1204 2.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5169 -83.1827 -89.2005 10.2454 1.4334 -3.8433

JOB |

Energies

Energy Value Units
SCF Done: -632.498620750 Eh
Zero-point correction 0.238787 Eh
Thermal correction to Energy 0.253370 Eh
Thermal correction to Enthalpy 0.254314 Eh
Thermal correction to Gibbs Free Energy 0.195880 Eh
Sum of electronic and zero-point Energies -632.259833 Eh
Sum of electronic and thermal Energies -632.245251 Eh
Sum of electronic and thermal Enthalpies -632.244307 Eh
Sum of electronic and thermal Free Energies -632.302741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2242 -2.0946 -0.2856 2.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3795 -87.8597 -86.1582 1.1178 7.0630 -3.7823

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