GENERAL INFO

Title: 000001219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -753.640484820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7455 0.3937 -1.1319 2.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9687 -111.2441 -102.0881 0.3820 0.8793 -4.4559

JOB |

Energies

Energy Value Units
SCF Done: -753.640528778 Eh
Zero-point correction 0.376023 Eh
Thermal correction to Energy 0.395347 Eh
Thermal correction to Enthalpy 0.396291 Eh
Thermal correction to Gibbs Free Energy 0.327340 Eh
Sum of electronic and zero-point Energies -753.264505 Eh
Sum of electronic and thermal Energies -753.245182 Eh
Sum of electronic and thermal Enthalpies -753.244237 Eh
Sum of electronic and thermal Free Energies -753.313188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7483 0.0869 -1.1894 2.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4220 -112.6159 -100.8297 0.1480 0.6053 -2.2252

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