GENERAL INFO

Title: 000073470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -823.999453173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8119 -1.1969 0.0845 3.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3965 -111.9620 -109.6751 -0.6599 1.1620 -4.6006

JOB |

Energies

Energy Value Units
SCF Done: -823.999415214 Eh
Zero-point correction 0.291188 Eh
Thermal correction to Energy 0.308329 Eh
Thermal correction to Enthalpy 0.309273 Eh
Thermal correction to Gibbs Free Energy 0.244941 Eh
Sum of electronic and zero-point Energies -823.708227 Eh
Sum of electronic and thermal Energies -823.691086 Eh
Sum of electronic and thermal Enthalpies -823.690142 Eh
Sum of electronic and thermal Free Energies -823.754475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7866 0.9472 0.8579 3.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5828 -106.4201 -115.5669 -0.1493 2.0166 1.1803

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