GENERAL INFO

Title: 000027989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -480.680140040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7583 1.8784 0.6101 8.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1523 -58.2115 -54.0085 1.5936 0.5327 -2.2792

JOB |

Energies

Energy Value Units
SCF Done: -480.680119791 Eh
Zero-point correction 0.229514 Eh
Thermal correction to Energy 0.242446 Eh
Thermal correction to Enthalpy 0.243390 Eh
Thermal correction to Gibbs Free Energy 0.189104 Eh
Sum of electronic and zero-point Energies -480.450606 Eh
Sum of electronic and thermal Energies -480.437674 Eh
Sum of electronic and thermal Enthalpies -480.436730 Eh
Sum of electronic and thermal Free Energies -480.491016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4901 -1.7181 0.0210 7.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.1451 -59.2532 -53.0232 -2.6402 0.0362 -0.0939

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