GENERAL INFO

Title: 000149684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82973
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: -631.327094552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0850 1.1884 -1.6102 2.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5067 -94.7117 -73.6107 0.5505 -2.0123 6.1072

JOB |

Energies

Energy Value Units
SCF Done: -631.327078467 Eh
Zero-point correction 0.217641 Eh
Thermal correction to Energy 0.230988 Eh
Thermal correction to Enthalpy 0.231932 Eh
Thermal correction to Gibbs Free Energy 0.175224 Eh
Sum of electronic and zero-point Energies -631.109438 Eh
Sum of electronic and thermal Energies -631.096090 Eh
Sum of electronic and thermal Enthalpies -631.095146 Eh
Sum of electronic and thermal Free Energies -631.151854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0563 -1.3683 -1.4618 2.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1897 -73.0987 -95.9998 -1.2791 -0.3189 -2.2529

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