GENERAL INFO

Title: 000026386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16990
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: -631.377389505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3845 7.6633 -0.3209 7.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5803 -81.5711 -81.8924 0.2630 0.1515 -0.1437

JOB |

Energies

Energy Value Units
SCF Done: -631.377390942 Eh
Zero-point correction 0.217771 Eh
Thermal correction to Energy 0.231421 Eh
Thermal correction to Enthalpy 0.232365 Eh
Thermal correction to Gibbs Free Energy 0.176865 Eh
Sum of electronic and zero-point Energies -631.159620 Eh
Sum of electronic and thermal Energies -631.145970 Eh
Sum of electronic and thermal Enthalpies -631.145026 Eh
Sum of electronic and thermal Free Energies -631.200526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3969 -7.6616 -0.3073 7.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5305 -81.8455 -81.8890 0.1339 -0.1520 0.1802

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