GENERAL INFO

Title: 000092532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59924
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: -597.817576146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8358 -1.5001 0.3056 2.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8408 -78.0362 -85.5121 -2.5139 -0.5633 -2.8591

JOB |

Energies

Energy Value Units
SCF Done: -597.817532999 Eh
Zero-point correction 0.285074 Eh
Thermal correction to Energy 0.300872 Eh
Thermal correction to Enthalpy 0.301817 Eh
Thermal correction to Gibbs Free Energy 0.240381 Eh
Sum of electronic and zero-point Energies -597.532459 Eh
Sum of electronic and thermal Energies -597.516661 Eh
Sum of electronic and thermal Enthalpies -597.515716 Eh
Sum of electronic and thermal Free Energies -597.577152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8763 -1.4522 0.2926 2.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1096 -78.0112 -85.8491 -2.3215 -0.6157 -2.5019

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