GENERAL INFO

Title: 000000415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 2
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: -647.392255226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2914 0.2647 -1.3399 1.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2565 -79.5191 -77.8672 19.4707 -2.4432 -1.3637

JOB |

Energies

Energy Value Units
SCF Done: -647.392243655 Eh
Zero-point correction 0.206629 Eh
Thermal correction to Energy 0.219476 Eh
Thermal correction to Enthalpy 0.220420 Eh
Thermal correction to Gibbs Free Energy 0.166346 Eh
Sum of electronic and zero-point Energies -647.185615 Eh
Sum of electronic and thermal Energies -647.172768 Eh
Sum of electronic and thermal Enthalpies -647.171824 Eh
Sum of electronic and thermal Free Energies -647.225898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3354 0.4539 -1.2770 1.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4046 -79.0541 -78.1594 19.5558 -0.3302 -0.8186

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