GENERAL INFO

Title: 000181282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 2
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: -632.528811060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0503 -1.2047 -0.7611 2.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8092 -80.5593 -88.6201 -1.9570 3.8281 0.0569

JOB |

Energies

Energy Value Units
SCF Done: -632.528782051 Eh
Zero-point correction 0.241420 Eh
Thermal correction to Energy 0.254790 Eh
Thermal correction to Enthalpy 0.255734 Eh
Thermal correction to Gibbs Free Energy 0.202403 Eh
Sum of electronic and zero-point Energies -632.287362 Eh
Sum of electronic and thermal Energies -632.273992 Eh
Sum of electronic and thermal Enthalpies -632.273048 Eh
Sum of electronic and thermal Free Energies -632.326379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9916 1.1136 1.0131 2.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2298 -80.3808 -88.6596 2.3812 -1.3702 1.2428

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