GENERAL INFO

Title: 000045548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31733
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: -711.004640447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0604 2.7001 -0.6225 2.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5570 -88.3811 -99.6016 5.0580 -7.3713 1.8568

JOB |

Energies

Energy Value Units
SCF Done: -711.004650404 Eh
Zero-point correction 0.295504 Eh
Thermal correction to Energy 0.312103 Eh
Thermal correction to Enthalpy 0.313048 Eh
Thermal correction to Gibbs Free Energy 0.251593 Eh
Sum of electronic and zero-point Energies -710.709147 Eh
Sum of electronic and thermal Energies -710.692547 Eh
Sum of electronic and thermal Enthalpies -710.691603 Eh
Sum of electronic and thermal Free Energies -710.753057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0790 -2.7143 0.5538 2.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1816 -88.1296 -100.1735 -5.1535 6.6859 2.6027

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