GENERAL INFO

Title: 000004260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 3
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: -903.925356949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5990 0.3576 -1.7637 2.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5853 -116.0228 -129.4003 0.8719 4.8541 -3.8004

JOB |

Energies

Energy Value Units
SCF Done: -903.925353109 Eh
Zero-point correction 0.379269 Eh
Thermal correction to Energy 0.402273 Eh
Thermal correction to Enthalpy 0.403217 Eh
Thermal correction to Gibbs Free Energy 0.324187 Eh
Sum of electronic and zero-point Energies -903.546085 Eh
Sum of electronic and thermal Energies -903.523080 Eh
Sum of electronic and thermal Enthalpies -903.522136 Eh
Sum of electronic and thermal Free Energies -903.601166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6318 -0.1473 -1.7637 2.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0178 -117.1107 -128.3483 1.5656 -5.5390 5.2369

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