GENERAL INFO

Title: 000089122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -555.385611593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4672 -2.9561 -0.0001 4.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0580 -51.8508 -77.6269 -3.1473 -0.0047 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -555.385588007 Eh
Zero-point correction 0.205824 Eh
Thermal correction to Energy 0.217038 Eh
Thermal correction to Enthalpy 0.217983 Eh
Thermal correction to Gibbs Free Energy 0.169195 Eh
Sum of electronic and zero-point Energies -555.179764 Eh
Sum of electronic and thermal Energies -555.168550 Eh
Sum of electronic and thermal Enthalpies -555.167605 Eh
Sum of electronic and thermal Free Energies -555.216393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7809 2.5053 -0.0004 4.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8032 -52.1453 -77.6266 3.8388 0.0052 -0.0006

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