GENERAL INFO

Title: 000097823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -325.452219620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3026 0.8010 0.8381 3.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2835 -46.1021 -41.3431 6.0017 0.2592 3.9685

JOB |

Energies

Energy Value Units
SCF Done: -325.452181200 Eh
Zero-point correction 0.131277 Eh
Thermal correction to Energy 0.139939 Eh
Thermal correction to Enthalpy 0.140883 Eh
Thermal correction to Gibbs Free Energy 0.098770 Eh
Sum of electronic and zero-point Energies -325.320904 Eh
Sum of electronic and thermal Energies -325.312242 Eh
Sum of electronic and thermal Enthalpies -325.311298 Eh
Sum of electronic and thermal Free Energies -325.353412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4721 -2.3143 -0.8861 3.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1797 -51.8197 -41.5615 -4.2063 -2.2136 3.2487

Report data Creative Commons License
This HTML file Creative Commons License