GENERAL INFO

Title: 000176732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -711.030445662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4988 3.0095 1.2772 3.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3885 -92.1971 -97.6524 -9.1127 -5.9509 1.2494

JOB |

Energies

Energy Value Units
SCF Done: -711.030441657 Eh
Zero-point correction 0.296558 Eh
Thermal correction to Energy 0.312680 Eh
Thermal correction to Enthalpy 0.313624 Eh
Thermal correction to Gibbs Free Energy 0.253062 Eh
Sum of electronic and zero-point Energies -710.733884 Eh
Sum of electronic and thermal Energies -710.717762 Eh
Sum of electronic and thermal Enthalpies -710.716817 Eh
Sum of electronic and thermal Free Energies -710.777380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5009 3.0606 1.1463 3.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0812 -91.9101 -98.2927 -9.2231 -5.3566 0.4159

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