GENERAL INFO

Title: 000032501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 1 O 1
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: -405.481932136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2546 1.8065 -0.1063 8.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0111 -47.4075 -50.5802 2.3160 -0.6174 -0.8670

JOB |

Energies

Energy Value Units
SCF Done: -405.481923721 Eh
Zero-point correction 0.224333 Eh
Thermal correction to Energy 0.236296 Eh
Thermal correction to Enthalpy 0.237240 Eh
Thermal correction to Gibbs Free Energy 0.185208 Eh
Sum of electronic and zero-point Energies -405.257591 Eh
Sum of electronic and thermal Energies -405.245628 Eh
Sum of electronic and thermal Enthalpies -405.244684 Eh
Sum of electronic and thermal Free Energies -405.296716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7843 -1.3581 0.0674 7.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8860 -47.1836 -50.7976 3.5538 -0.1485 0.2758

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