GENERAL INFO

Title: 000075470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -572.243664703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4573 2.3238 0.8819 3.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9091 -74.7970 -82.4672 -3.6163 8.7612 1.5421

JOB |

Energies

Energy Value Units
SCF Done: -572.243642581 Eh
Zero-point correction 0.203621 Eh
Thermal correction to Energy 0.215418 Eh
Thermal correction to Enthalpy 0.216362 Eh
Thermal correction to Gibbs Free Energy 0.164001 Eh
Sum of electronic and zero-point Energies -572.040022 Eh
Sum of electronic and thermal Energies -572.028225 Eh
Sum of electronic and thermal Enthalpies -572.027281 Eh
Sum of electronic and thermal Free Energies -572.079642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5502 1.7354 1.6435 3.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3413 -76.5066 -80.6140 -7.7375 6.1194 3.5615

Report data Creative Commons License
This HTML file Creative Commons License