GENERAL INFO

Title: 000030633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20699
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: -631.377463895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5383 0.1517 1.9214 4.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2020 -68.9198 -85.3944 -1.5035 -5.4766 -0.9067

JOB |

Energies

Energy Value Units
SCF Done: -631.377444150 Eh
Zero-point correction 0.218174 Eh
Thermal correction to Energy 0.230971 Eh
Thermal correction to Enthalpy 0.231915 Eh
Thermal correction to Gibbs Free Energy 0.180030 Eh
Sum of electronic and zero-point Energies -631.159270 Eh
Sum of electronic and thermal Energies -631.146473 Eh
Sum of electronic and thermal Enthalpies -631.145529 Eh
Sum of electronic and thermal Free Energies -631.197414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5313 -0.0760 1.9419 4.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8510 -68.8105 -85.3621 -0.5958 -5.3517 -0.1536

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