GENERAL INFO

Title: 000056187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36649
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: -631.333959274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7201 -2.2615 2.8865 3.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4224 -75.7776 -85.4887 -7.2577 -3.3843 11.5555

JOB |

Energies

Energy Value Units
SCF Done: -631.333959868 Eh
Zero-point correction 0.216207 Eh
Thermal correction to Energy 0.230470 Eh
Thermal correction to Enthalpy 0.231414 Eh
Thermal correction to Gibbs Free Energy 0.173634 Eh
Sum of electronic and zero-point Energies -631.117753 Eh
Sum of electronic and thermal Energies -631.103490 Eh
Sum of electronic and thermal Enthalpies -631.102546 Eh
Sum of electronic and thermal Free Energies -631.160326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3735 -2.1805 3.0118 3.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5634 -75.7868 -85.1659 -5.4625 -4.9095 9.4344

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