GENERAL INFO

Title: 000073812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -669.448857915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0194 0.0449 -0.8263 2.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8126 -98.7947 -89.1893 0.3021 -3.6512 -0.5367

JOB |

Energies

Energy Value Units
SCF Done: -669.448858497 Eh
Zero-point correction 0.224592 Eh
Thermal correction to Energy 0.238431 Eh
Thermal correction to Enthalpy 0.239376 Eh
Thermal correction to Gibbs Free Energy 0.182669 Eh
Sum of electronic and zero-point Energies -669.224266 Eh
Sum of electronic and thermal Energies -669.210427 Eh
Sum of electronic and thermal Enthalpies -669.209483 Eh
Sum of electronic and thermal Free Energies -669.266189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0130 -0.0115 0.8431 2.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0221 -98.8246 -89.1139 0.0758 -3.9892 -0.0334

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