GENERAL INFO

Title: 000089228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58200
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: -557.377603095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5530 -1.1703 1.8351 2.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3548 -72.7138 -76.5153 -2.3526 3.5549 1.9517

JOB |

Energies

Energy Value Units
SCF Done: -557.377604524 Eh
Zero-point correction 0.237876 Eh
Thermal correction to Energy 0.249551 Eh
Thermal correction to Enthalpy 0.250495 Eh
Thermal correction to Gibbs Free Energy 0.200628 Eh
Sum of electronic and zero-point Energies -557.139729 Eh
Sum of electronic and thermal Energies -557.128054 Eh
Sum of electronic and thermal Enthalpies -557.127109 Eh
Sum of electronic and thermal Free Energies -557.176977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5395 1.9950 -0.8797 2.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1871 -75.7591 -73.5478 3.7299 -1.5543 2.5238

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