GENERAL INFO

Title: 000141371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 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: -251.509204608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3673 -0.1599 -1.5461 1.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3841 -39.1131 -39.3226 -0.2278 0.8455 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -251.509190544 Eh
Zero-point correction 0.149628 Eh
Thermal correction to Energy 0.157714 Eh
Thermal correction to Enthalpy 0.158658 Eh
Thermal correction to Gibbs Free Energy 0.117752 Eh
Sum of electronic and zero-point Energies -251.359562 Eh
Sum of electronic and thermal Energies -251.351476 Eh
Sum of electronic and thermal Enthalpies -251.350532 Eh
Sum of electronic and thermal Free Energies -251.391439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3716 0.0040 1.5537 1.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3326 -39.1399 -39.3799 -0.0049 -0.8448 -0.0049

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