GENERAL INFO

Title: 000107311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -403.964912193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2002 -0.9415 -0.4085 3.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7427 -53.0852 -56.1839 -3.9543 -4.1187 -1.0505

JOB |

Energies

Energy Value Units
SCF Done: -403.964887731 Eh
Zero-point correction 0.190692 Eh
Thermal correction to Energy 0.200263 Eh
Thermal correction to Enthalpy 0.201207 Eh
Thermal correction to Gibbs Free Energy 0.156450 Eh
Sum of electronic and zero-point Energies -403.774196 Eh
Sum of electronic and thermal Energies -403.764625 Eh
Sum of electronic and thermal Enthalpies -403.763681 Eh
Sum of electronic and thermal Free Energies -403.808438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1429 -1.1110 -0.4273 3.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5349 -53.6283 -56.1955 -4.5721 -3.9743 -1.2629

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