GENERAL INFO

Title: 000143187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 1
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: -557.378523520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3786 1.5926 0.1367 2.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0411 -72.1247 -81.7367 7.3206 0.5798 0.6159

JOB |

Energies

Energy Value Units
SCF Done: -557.378510193 Eh
Zero-point correction 0.237685 Eh
Thermal correction to Energy 0.249902 Eh
Thermal correction to Enthalpy 0.250846 Eh
Thermal correction to Gibbs Free Energy 0.199035 Eh
Sum of electronic and zero-point Energies -557.140825 Eh
Sum of electronic and thermal Energies -557.128608 Eh
Sum of electronic and thermal Enthalpies -557.127664 Eh
Sum of electronic and thermal Free Energies -557.179475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3540 -1.6306 0.1143 2.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9715 -72.4688 -81.7504 7.3669 -0.4897 -0.4820

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