GENERAL INFO

Title: 000057574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: -752.649335977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0982 -1.0821 1.2317 1.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5393 -106.0421 -109.0366 -6.5223 1.9208 -1.9624

JOB |

Energies

Energy Value Units
SCF Done: -752.649324131 Eh
Zero-point correction 0.367087 Eh
Thermal correction to Energy 0.385295 Eh
Thermal correction to Enthalpy 0.386239 Eh
Thermal correction to Gibbs Free Energy 0.320946 Eh
Sum of electronic and zero-point Energies -752.282238 Eh
Sum of electronic and thermal Energies -752.264029 Eh
Sum of electronic and thermal Enthalpies -752.263085 Eh
Sum of electronic and thermal Free Energies -752.328378 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1187 0.9831 -1.2946 1.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7062 -106.2555 -108.3435 6.2357 -2.6248 -2.4869

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