GENERAL INFO

Title: 000095857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -634.977050643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0001 0.3557 -0.9248 4.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2451 -92.9862 -91.7123 -0.5790 0.0225 -9.4672

JOB |

Energies

Energy Value Units
SCF Done: -634.977063603 Eh
Zero-point correction 0.285117 Eh
Thermal correction to Energy 0.300522 Eh
Thermal correction to Enthalpy 0.301467 Eh
Thermal correction to Gibbs Free Energy 0.242382 Eh
Sum of electronic and zero-point Energies -634.691946 Eh
Sum of electronic and thermal Energies -634.676541 Eh
Sum of electronic and thermal Enthalpies -634.675597 Eh
Sum of electronic and thermal Free Energies -634.734682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0398 -0.2242 0.7836 4.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1972 -90.2152 -94.4208 0.0365 0.5665 -9.2824

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