GENERAL INFO

Title: 000254952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17NO
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: -406.341205455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0693 1.9030 -0.9436 2.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3495 -58.5106 -57.8479 2.6467 2.2951 1.8304

JOB |

Energies

Energy Value Units
SCF Done: -406.341199557 Eh
Zero-point correction 0.233884 Eh
Thermal correction to Energy 0.246340 Eh
Thermal correction to Enthalpy 0.247285 Eh
Thermal correction to Gibbs Free Energy 0.194042 Eh
Sum of electronic and zero-point Energies -406.107315 Eh
Sum of electronic and thermal Energies -406.094859 Eh
Sum of electronic and thermal Enthalpies -406.093915 Eh
Sum of electronic and thermal Free Energies -406.147157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0673 1.8753 0.9977 2.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3445 -58.4819 -57.9800 -2.7154 2.2097 -1.8829

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