GENERAL INFO

Title: 000094532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 1
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: -597.820600036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3700 1.2699 -2.4315 3.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0663 -81.3951 -92.1215 1.8234 1.1315 -0.2264

JOB |

Energies

Energy Value Units
SCF Done: -597.820568034 Eh
Zero-point correction 0.285607 Eh
Thermal correction to Energy 0.300492 Eh
Thermal correction to Enthalpy 0.301437 Eh
Thermal correction to Gibbs Free Energy 0.243068 Eh
Sum of electronic and zero-point Energies -597.534961 Eh
Sum of electronic and thermal Energies -597.520076 Eh
Sum of electronic and thermal Enthalpies -597.519132 Eh
Sum of electronic and thermal Free Energies -597.577500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4015 1.6950 2.1222 3.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9871 -81.8503 -91.7224 -0.9872 1.7963 -2.0086

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