GENERAL INFO

Title: 000148712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 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: -745.442675345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2505 0.0025 -0.0003 5.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9770 -95.9975 -93.7716 0.0066 -0.0020 -0.0518

JOB |

Energies

Energy Value Units
SCF Done: -745.442675324 Eh
Zero-point correction 0.234011 Eh
Thermal correction to Energy 0.247141 Eh
Thermal correction to Enthalpy 0.248085 Eh
Thermal correction to Gibbs Free Energy 0.194203 Eh
Sum of electronic and zero-point Energies -745.208665 Eh
Sum of electronic and thermal Energies -745.195534 Eh
Sum of electronic and thermal Enthalpies -745.194590 Eh
Sum of electronic and thermal Free Energies -745.248472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2505 0.0017 -0.0003 5.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6264 -95.9974 -93.7718 0.0025 -0.0015 -0.0553

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