GENERAL INFO

Title: 000046271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -637.083722319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5395 -2.5154 0.7651 3.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2644 -92.1061 -94.8872 1.1304 -3.3886 5.0498

JOB |

Energies

Energy Value Units
SCF Done: -637.083684334 Eh
Zero-point correction 0.314113 Eh
Thermal correction to Energy 0.330538 Eh
Thermal correction to Enthalpy 0.331482 Eh
Thermal correction to Gibbs Free Energy 0.268545 Eh
Sum of electronic and zero-point Energies -636.769572 Eh
Sum of electronic and thermal Energies -636.753146 Eh
Sum of electronic and thermal Enthalpies -636.752202 Eh
Sum of electronic and thermal Free Energies -636.815140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5611 -2.5983 0.2243 3.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5851 -94.2107 -92.6858 2.5014 -3.1584 5.2098

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