GENERAL INFO

Title: 000136558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -686.541297788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3194 2.1659 -0.0020 6.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0021 -85.1308 -90.0816 0.0493 -0.0039 -0.0106

JOB |

Energies

Energy Value Units
SCF Done: -686.541300852 Eh
Zero-point correction 0.230559 Eh
Thermal correction to Energy 0.244754 Eh
Thermal correction to Enthalpy 0.245698 Eh
Thermal correction to Gibbs Free Energy 0.189534 Eh
Sum of electronic and zero-point Energies -686.310742 Eh
Sum of electronic and thermal Energies -686.296547 Eh
Sum of electronic and thermal Enthalpies -686.295603 Eh
Sum of electronic and thermal Free Energies -686.351766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3521 -2.0676 0.0029 6.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5784 -85.1481 -90.0815 -0.0606 0.0003 0.0015

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