GENERAL INFO

Title: 000259079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO2
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: -714.657691640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3747 -2.0338 -0.6687 2.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2658 -103.6723 -98.4743 -0.8496 -2.2960 -1.1888

JOB |

Energies

Energy Value Units
SCF Done: -714.657627113 Eh
Zero-point correction 0.364630 Eh
Thermal correction to Energy 0.383234 Eh
Thermal correction to Enthalpy 0.384178 Eh
Thermal correction to Gibbs Free Energy 0.315792 Eh
Sum of electronic and zero-point Energies -714.292997 Eh
Sum of electronic and thermal Energies -714.274393 Eh
Sum of electronic and thermal Enthalpies -714.273449 Eh
Sum of electronic and thermal Free Energies -714.341835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4258 1.8462 1.0160 2.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0445 -103.2456 -99.1707 0.6076 2.5969 -2.1943

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