GENERAL INFO

Title: 000048101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30695
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: -711.045712566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0563 -1.3071 -2.7690 4.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1471 -95.9101 -92.4383 -6.9716 -6.1423 -1.0294

JOB |

Energies

Energy Value Units
SCF Done: -711.045712373 Eh
Zero-point correction 0.295729 Eh
Thermal correction to Energy 0.312901 Eh
Thermal correction to Enthalpy 0.313845 Eh
Thermal correction to Gibbs Free Energy 0.248144 Eh
Sum of electronic and zero-point Energies -710.749983 Eh
Sum of electronic and thermal Energies -710.732811 Eh
Sum of electronic and thermal Enthalpies -710.731867 Eh
Sum of electronic and thermal Free Energies -710.797569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0126 1.7084 2.5931 4.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7275 -96.6384 -92.3161 8.1165 4.8659 -0.8499

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