GENERAL INFO

Title: 000264318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2
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: -707.488630739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1995 1.0511 1.5667 2.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6158 -79.3862 -98.7407 2.5322 -2.9211 3.0779

JOB |

Energies

Energy Value Units
SCF Done: -707.488662681 Eh
Zero-point correction 0.230378 Eh
Thermal correction to Energy 0.244242 Eh
Thermal correction to Enthalpy 0.245187 Eh
Thermal correction to Gibbs Free Energy 0.186926 Eh
Sum of electronic and zero-point Energies -707.258285 Eh
Sum of electronic and thermal Energies -707.244420 Eh
Sum of electronic and thermal Enthalpies -707.243476 Eh
Sum of electronic and thermal Free Energies -707.301737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2896 0.8319 1.5690 2.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4938 -80.0922 -98.4455 3.3436 -2.4869 3.8968

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