GENERAL INFO

Title: 000147267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 2
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: -707.436685090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4464 -2.6362 -1.9049 3.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4827 -88.2459 -95.8796 8.9447 4.5691 1.5130

JOB |

Energies

Energy Value Units
SCF Done: -707.436687494 Eh
Zero-point correction 0.228348 Eh
Thermal correction to Energy 0.242899 Eh
Thermal correction to Enthalpy 0.243843 Eh
Thermal correction to Gibbs Free Energy 0.185951 Eh
Sum of electronic and zero-point Energies -707.208339 Eh
Sum of electronic and thermal Energies -707.193788 Eh
Sum of electronic and thermal Enthalpies -707.192844 Eh
Sum of electronic and thermal Free Energies -707.250737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4748 -2.5988 1.9490 3.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4595 -88.1288 -95.7961 -8.3438 4.3945 -1.7345

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