GENERAL INFO

Title: 000047935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 2 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: -500.094473675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9896 3.0733 -1.8005 6.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9852 -59.6685 -61.1325 6.8709 -2.3758 1.3624

JOB |

Energies

Energy Value Units
SCF Done: -500.094551746 Eh
Zero-point correction 0.271178 Eh
Thermal correction to Energy 0.285045 Eh
Thermal correction to Enthalpy 0.285990 Eh
Thermal correction to Gibbs Free Energy 0.231194 Eh
Sum of electronic and zero-point Energies -499.823374 Eh
Sum of electronic and thermal Energies -499.809506 Eh
Sum of electronic and thermal Enthalpies -499.808562 Eh
Sum of electronic and thermal Free Energies -499.863358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1642 2.6270 2.1020 5.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4465 -59.3494 -61.8456 -7.5087 -2.4552 -1.5938

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