GENERAL INFO

Title: 000026241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17099
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: -903.956551382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6506 -3.6558 -0.5135 4.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4407 -114.5790 -124.4644 -9.9580 -1.8427 1.3633

JOB |

Energies

Energy Value Units
SCF Done: -903.956485414 Eh
Zero-point correction 0.382339 Eh
Thermal correction to Energy 0.404624 Eh
Thermal correction to Enthalpy 0.405568 Eh
Thermal correction to Gibbs Free Energy 0.327220 Eh
Sum of electronic and zero-point Energies -903.574146 Eh
Sum of electronic and thermal Energies -903.551861 Eh
Sum of electronic and thermal Enthalpies -903.550917 Eh
Sum of electronic and thermal Free Energies -903.629265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5259 -3.7445 0.0090 4.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5691 -113.2639 -124.6487 -11.6502 -0.2030 -0.3888

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