GENERAL INFO

Title: 000241009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148223
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: -632.563772498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8989 2.8606 -0.4807 4.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8812 -90.3487 -84.4854 -3.3692 -1.7833 1.4149

JOB |

Energies

Energy Value Units
SCF Done: -632.563785104 Eh
Zero-point correction 0.240860 Eh
Thermal correction to Energy 0.255027 Eh
Thermal correction to Enthalpy 0.255971 Eh
Thermal correction to Gibbs Free Energy 0.197993 Eh
Sum of electronic and zero-point Energies -632.322925 Eh
Sum of electronic and thermal Energies -632.308758 Eh
Sum of electronic and thermal Enthalpies -632.307814 Eh
Sum of electronic and thermal Free Energies -632.365793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9085 -2.7912 -0.7528 4.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0792 -90.3610 -84.4711 -4.3807 2.5349 -1.9891

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