GENERAL INFO

Title: 000036795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23585
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: -632.505763885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5194 0.1471 0.7245 0.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9785 -82.5672 -83.6029 1.1903 -5.4502 -1.6577

JOB |

Energies

Energy Value Units
SCF Done: -632.505780432 Eh
Zero-point correction 0.240658 Eh
Thermal correction to Energy 0.254436 Eh
Thermal correction to Enthalpy 0.255381 Eh
Thermal correction to Gibbs Free Energy 0.199557 Eh
Sum of electronic and zero-point Energies -632.265123 Eh
Sum of electronic and thermal Energies -632.251344 Eh
Sum of electronic and thermal Enthalpies -632.250400 Eh
Sum of electronic and thermal Free Energies -632.306223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5154 0.1937 0.7157 0.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9087 -82.8726 -83.3415 -0.0620 -5.2998 -1.4485

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