GENERAL INFO

Title: 000066515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39378
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: -632.312250839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6928 -0.6628 0.0030 7.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3685 -82.0738 -83.1158 -0.0373 -0.0005 -0.0665

JOB |

Energies

Energy Value Units
SCF Done: -632.312247920 Eh
Zero-point correction 0.223357 Eh
Thermal correction to Energy 0.236709 Eh
Thermal correction to Enthalpy 0.237653 Eh
Thermal correction to Gibbs Free Energy 0.182950 Eh
Sum of electronic and zero-point Energies -632.088891 Eh
Sum of electronic and thermal Energies -632.075539 Eh
Sum of electronic and thermal Enthalpies -632.074595 Eh
Sum of electronic and thermal Free Energies -632.129297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6891 -0.7041 -0.0012 7.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9764 -82.0776 -83.1163 0.1874 0.0035 0.0624

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