GENERAL INFO

Title: 000251277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO2
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: -598.014698694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1323 -0.5498 0.0066 1.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9500 -78.7400 -82.2846 8.5490 -0.5038 0.2106

JOB |

Energies

Energy Value Units
SCF Done: -598.014697549 Eh
Zero-point correction 0.296613 Eh
Thermal correction to Energy 0.313559 Eh
Thermal correction to Enthalpy 0.314503 Eh
Thermal correction to Gibbs Free Energy 0.251196 Eh
Sum of electronic and zero-point Energies -597.718085 Eh
Sum of electronic and thermal Energies -597.701139 Eh
Sum of electronic and thermal Enthalpies -597.700195 Eh
Sum of electronic and thermal Free Energies -597.763501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1330 0.5481 -0.0120 1.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0160 -78.7795 -82.2782 -8.5138 0.4990 0.1777

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