GENERAL INFO

Title: 000092014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60293
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: -557.429449057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4871 -3.6223 -0.0244 4.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2604 -72.6339 -82.3968 -15.8603 -0.1082 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -557.429448340 Eh
Zero-point correction 0.235267 Eh
Thermal correction to Energy 0.247803 Eh
Thermal correction to Enthalpy 0.248747 Eh
Thermal correction to Gibbs Free Energy 0.197022 Eh
Sum of electronic and zero-point Energies -557.194182 Eh
Sum of electronic and thermal Energies -557.181646 Eh
Sum of electronic and thermal Enthalpies -557.180702 Eh
Sum of electronic and thermal Free Energies -557.232426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4396 -3.6544 -0.0259 4.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2870 -73.2598 -82.3968 -16.3163 -0.1130 -0.0009

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