GENERAL INFO

Title: 000096944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -670.391821224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1107 -0.1751 -0.0061 1.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9109 -70.7580 -100.2651 5.3159 0.1028 0.2820

JOB |

Energies

Energy Value Units
SCF Done: -670.391810182 Eh
Zero-point correction 0.232101 Eh
Thermal correction to Energy 0.245747 Eh
Thermal correction to Enthalpy 0.246692 Eh
Thermal correction to Gibbs Free Energy 0.191632 Eh
Sum of electronic and zero-point Energies -670.159709 Eh
Sum of electronic and thermal Energies -670.146063 Eh
Sum of electronic and thermal Enthalpies -670.145118 Eh
Sum of electronic and thermal Free Energies -670.200178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1145 -0.1485 -0.0003 1.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5912 -70.9956 -100.2678 -5.8927 0.0128 -0.0010

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