GENERAL INFO

Title: 000007544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 1
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: -632.305267908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4790 1.0621 0.0344 1.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4793 -78.6411 -93.1025 -4.1938 -3.1376 3.8661

JOB |

Energies

Energy Value Units
SCF Done: -632.305263176 Eh
Zero-point correction 0.226129 Eh
Thermal correction to Energy 0.239175 Eh
Thermal correction to Enthalpy 0.240119 Eh
Thermal correction to Gibbs Free Energy 0.185882 Eh
Sum of electronic and zero-point Energies -632.079134 Eh
Sum of electronic and thermal Energies -632.066089 Eh
Sum of electronic and thermal Enthalpies -632.065144 Eh
Sum of electronic and thermal Free Energies -632.119381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4525 1.0986 0.0053 1.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4891 -78.3899 -93.5515 4.2277 -2.6695 -2.9344

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