GENERAL INFO

Title: 000201370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -675.128826082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4818 -0.9999 0.3169 1.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8879 -94.6396 -97.7647 -10.8117 4.1504 6.3460

JOB |

Energies

Energy Value Units
SCF Done: -675.128766673 Eh
Zero-point correction 0.321613 Eh
Thermal correction to Energy 0.337874 Eh
Thermal correction to Enthalpy 0.338818 Eh
Thermal correction to Gibbs Free Energy 0.274155 Eh
Sum of electronic and zero-point Energies -674.807154 Eh
Sum of electronic and thermal Energies -674.790893 Eh
Sum of electronic and thermal Enthalpies -674.789949 Eh
Sum of electronic and thermal Free Energies -674.854611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4812 0.9465 0.4526 1.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6365 -92.8363 -99.5313 -9.8487 -5.4755 -5.8004

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