GENERAL INFO

Title: 000035721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23226
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: -405.528365812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9733 3.3389 0.0195 7.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1496 -51.8452 -47.8583 7.9072 -0.1455 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -405.528370908 Eh
Zero-point correction 0.224244 Eh
Thermal correction to Energy 0.235355 Eh
Thermal correction to Enthalpy 0.236299 Eh
Thermal correction to Gibbs Free Energy 0.187090 Eh
Sum of electronic and zero-point Energies -405.304127 Eh
Sum of electronic and thermal Energies -405.293016 Eh
Sum of electronic and thermal Enthalpies -405.292072 Eh
Sum of electronic and thermal Free Energies -405.341280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4689 -3.1745 0.0021 7.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3265 -52.3022 -47.8590 8.3306 -0.0029 0.0068

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