GENERAL INFO

Title: 000080231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -402.750097961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0067 -2.5137 -0.1679 3.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8377 -58.4130 -51.8880 -7.0043 3.8174 0.1394

JOB |

Energies

Energy Value Units
SCF Done: -402.750082631 Eh
Zero-point correction 0.164227 Eh
Thermal correction to Energy 0.175088 Eh
Thermal correction to Enthalpy 0.176032 Eh
Thermal correction to Gibbs Free Energy 0.127380 Eh
Sum of electronic and zero-point Energies -402.585856 Eh
Sum of electronic and thermal Energies -402.574994 Eh
Sum of electronic and thermal Enthalpies -402.574050 Eh
Sum of electronic and thermal Free Energies -402.622702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1121 -2.3773 0.2252 3.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0490 -59.1479 -51.8185 7.5663 3.3493 0.0228

Report data Creative Commons License
This HTML file Creative Commons License