GENERAL INFO

Title: 000187009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -481.480808752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0338 -0.5990 1.7529 1.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7253 -61.1079 -60.5011 -3.3010 0.3971 -1.4807

JOB |

Energies

Energy Value Units
SCF Done: -481.480807589 Eh
Zero-point correction 0.239074 Eh
Thermal correction to Energy 0.252491 Eh
Thermal correction to Enthalpy 0.253435 Eh
Thermal correction to Gibbs Free Energy 0.197826 Eh
Sum of electronic and zero-point Energies -481.241734 Eh
Sum of electronic and thermal Energies -481.228317 Eh
Sum of electronic and thermal Enthalpies -481.227373 Eh
Sum of electronic and thermal Free Energies -481.282982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0525 0.6218 1.7445 1.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8019 -61.0249 -60.4784 -2.7677 -0.9737 1.3848

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