GENERAL INFO

Title: 000009060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8335
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: -685.458601191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7947 -3.2897 -0.4160 3.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4993 -75.7988 -88.4285 3.0541 -9.9110 -0.3659

JOB |

Energies

Energy Value Units
SCF Done: -685.458598515 Eh
Zero-point correction 0.213485 Eh
Thermal correction to Energy 0.227029 Eh
Thermal correction to Enthalpy 0.227973 Eh
Thermal correction to Gibbs Free Energy 0.172548 Eh
Sum of electronic and zero-point Energies -685.245114 Eh
Sum of electronic and thermal Energies -685.231570 Eh
Sum of electronic and thermal Enthalpies -685.230626 Eh
Sum of electronic and thermal Free Energies -685.286051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7513 3.3063 0.4676 3.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0673 -75.9565 -88.3737 -2.8856 9.8613 -0.2759

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