GENERAL INFO

Title: 000274840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO2
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: -745.442348588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1191 1.7088 -2.1245 6.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1663 -104.7758 -91.8002 7.1778 -11.1080 -1.3589

JOB |

Energies

Energy Value Units
SCF Done: -745.442382756 Eh
Zero-point correction 0.235199 Eh
Thermal correction to Energy 0.249833 Eh
Thermal correction to Enthalpy 0.250777 Eh
Thermal correction to Gibbs Free Energy 0.192389 Eh
Sum of electronic and zero-point Energies -745.207183 Eh
Sum of electronic and thermal Energies -745.192550 Eh
Sum of electronic and thermal Enthalpies -745.191606 Eh
Sum of electronic and thermal Free Energies -745.249994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0838 2.7774 0.3859 6.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7347 -92.5414 -103.5557 12.7130 0.8184 -0.8958

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