GENERAL INFO

Title: 000101279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -714.417386157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9446 -3.9940 -0.4667 4.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5450 -108.7640 -103.6662 -10.3584 0.1196 -3.6959

JOB |

Energies

Energy Value Units
SCF Done: -714.417379120 Eh
Zero-point correction 0.346306 Eh
Thermal correction to Energy 0.365247 Eh
Thermal correction to Enthalpy 0.366192 Eh
Thermal correction to Gibbs Free Energy 0.299241 Eh
Sum of electronic and zero-point Energies -714.071073 Eh
Sum of electronic and thermal Energies -714.052132 Eh
Sum of electronic and thermal Enthalpies -714.051188 Eh
Sum of electronic and thermal Free Energies -714.118138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7951 3.6470 -1.7687 4.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7981 -106.5724 -107.0622 -9.2358 3.1494 5.1559

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