GENERAL INFO

Title: 000103990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 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: -794.346481844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3194 -1.1669 -3.4349 3.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8051 -121.4707 -116.3458 -8.5778 -10.8762 0.6588

JOB |

Energies

Energy Value Units
SCF Done: -794.346435037 Eh
Zero-point correction 0.438351 Eh
Thermal correction to Energy 0.461378 Eh
Thermal correction to Enthalpy 0.462322 Eh
Thermal correction to Gibbs Free Energy 0.383464 Eh
Sum of electronic and zero-point Energies -793.908085 Eh
Sum of electronic and thermal Energies -793.885057 Eh
Sum of electronic and thermal Enthalpies -793.884113 Eh
Sum of electronic and thermal Free Energies -793.962971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3288 -2.3156 -2.7914 3.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7661 -120.8227 -117.0167 -11.9391 -7.4135 2.2625

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