GENERAL INFO

Title: 000000134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5282
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: -480.693237657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0953 -1.3382 0.0321 9.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5747 -59.1102 -53.4182 -3.6556 0.1150 0.1878

JOB |

Energies

Energy Value Units
SCF Done: -480.693231785 Eh
Zero-point correction 0.230321 Eh
Thermal correction to Energy 0.242716 Eh
Thermal correction to Enthalpy 0.243660 Eh
Thermal correction to Gibbs Free Energy 0.190854 Eh
Sum of electronic and zero-point Energies -480.462911 Eh
Sum of electronic and thermal Energies -480.450516 Eh
Sum of electronic and thermal Enthalpies -480.449572 Eh
Sum of electronic and thermal Free Energies -480.502378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6945 -1.5427 -0.0010 8.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7524 -59.3008 -53.4121 -2.7725 0.0031 0.0112

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