GENERAL INFO

Title: 000034048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21496
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: -632.565792764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4041 -0.9495 -0.5236 3.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6179 -80.9222 -84.8593 4.7593 6.5058 0.5915

JOB |

Energies

Energy Value Units
SCF Done: -632.565786835 Eh
Zero-point correction 0.239156 Eh
Thermal correction to Energy 0.253823 Eh
Thermal correction to Enthalpy 0.254767 Eh
Thermal correction to Gibbs Free Energy 0.195018 Eh
Sum of electronic and zero-point Energies -632.326631 Eh
Sum of electronic and thermal Energies -632.311964 Eh
Sum of electronic and thermal Enthalpies -632.311020 Eh
Sum of electronic and thermal Free Energies -632.370768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4484 0.9039 0.2407 3.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5195 -80.2837 -84.8573 -6.5608 -4.9669 -0.2802

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