GENERAL INFO

Title: 000027979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 2
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: -518.355797221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6947 2.0679 2.3935 3.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1478 -66.0396 -68.8173 1.2318 -9.8259 0.3205

JOB |

Energies

Energy Value Units
SCF Done: -518.355809397 Eh
Zero-point correction 0.220499 Eh
Thermal correction to Energy 0.233991 Eh
Thermal correction to Enthalpy 0.234935 Eh
Thermal correction to Gibbs Free Energy 0.178894 Eh
Sum of electronic and zero-point Energies -518.135311 Eh
Sum of electronic and thermal Energies -518.121819 Eh
Sum of electronic and thermal Enthalpies -518.120874 Eh
Sum of electronic and thermal Free Energies -518.176916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6840 -1.6872 -2.6784 3.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4536 -66.2440 -68.4585 -2.6094 9.8440 0.5273

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