GENERAL INFO

Title: 000132541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -685.399479669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0136 0.4380 0.1458 1.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2552 -90.8682 -89.5213 -0.6266 -0.5617 -6.5050

JOB |

Energies

Energy Value Units
SCF Done: -685.399524159 Eh
Zero-point correction 0.209604 Eh
Thermal correction to Energy 0.223986 Eh
Thermal correction to Enthalpy 0.224930 Eh
Thermal correction to Gibbs Free Energy 0.168215 Eh
Sum of electronic and zero-point Energies -685.189920 Eh
Sum of electronic and thermal Energies -685.175538 Eh
Sum of electronic and thermal Enthalpies -685.174594 Eh
Sum of electronic and thermal Free Energies -685.231310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0116 0.4540 0.1043 1.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3661 -92.1389 -88.2619 -0.7435 -0.5696 -6.2439

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