GENERAL INFO

Title: 000135953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70034
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: -632.543425727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0005 -4.9459 -2.0827 5.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8432 -73.8261 -84.4104 -9.8575 -0.0638 2.3337

JOB |

Energies

Energy Value Units
SCF Done: -632.543380903 Eh
Zero-point correction 0.237251 Eh
Thermal correction to Energy 0.252601 Eh
Thermal correction to Enthalpy 0.253545 Eh
Thermal correction to Gibbs Free Energy 0.194882 Eh
Sum of electronic and zero-point Energies -632.306130 Eh
Sum of electronic and thermal Energies -632.290780 Eh
Sum of electronic and thermal Enthalpies -632.289836 Eh
Sum of electronic and thermal Free Energies -632.348499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6457 5.4534 0.5925 5.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0039 -72.8552 -84.4906 8.0236 -1.4272 -0.8357

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