GENERAL INFO

Title: 000115434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 36 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -776.296677905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3086 0.6764 1.6072 2.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
38.7783 -89.4487 -91.1696 10.1938 -4.5758 0.4926

JOB |

Energies

Energy Value Units
SCF Done: -776.296489802 Eh
Zero-point correction 0.501179 Eh
Thermal correction to Energy 0.523673 Eh
Thermal correction to Enthalpy 0.524618 Eh
Thermal correction to Gibbs Free Energy 0.450609 Eh
Sum of electronic and zero-point Energies -775.795311 Eh
Sum of electronic and thermal Energies -775.772816 Eh
Sum of electronic and thermal Enthalpies -775.771872 Eh
Sum of electronic and thermal Free Energies -775.845880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2144 -0.9845 -0.4537 1.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
39.5090 -89.7863 -91.7880 -3.0221 4.2505 -0.1259

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