GENERAL INFO

Title: 000083984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -631.364036455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2461 3.1488 0.2219 4.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6994 -77.4662 -88.2198 0.4675 2.2196 -2.0210

JOB |

Energies

Energy Value Units
SCF Done: -631.364060457 Eh
Zero-point correction 0.217658 Eh
Thermal correction to Energy 0.231502 Eh
Thermal correction to Enthalpy 0.232446 Eh
Thermal correction to Gibbs Free Energy 0.176804 Eh
Sum of electronic and zero-point Energies -631.146402 Eh
Sum of electronic and thermal Energies -631.132559 Eh
Sum of electronic and thermal Enthalpies -631.131614 Eh
Sum of electronic and thermal Free Energies -631.187256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0687 3.3028 0.4183 4.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1720 -77.6682 -88.5653 -0.3270 1.6774 -2.3530

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