GENERAL INFO

Title: 000127747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66452
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: -707.463047728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4508 0.2082 -0.5495 8.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6685 -87.9379 -92.9212 6.5044 1.5145 1.7069

JOB |

Energies

Energy Value Units
SCF Done: -707.463017171 Eh
Zero-point correction 0.227810 Eh
Thermal correction to Energy 0.242876 Eh
Thermal correction to Enthalpy 0.243820 Eh
Thermal correction to Gibbs Free Energy 0.183829 Eh
Sum of electronic and zero-point Energies -707.235207 Eh
Sum of electronic and thermal Energies -707.220141 Eh
Sum of electronic and thermal Enthalpies -707.219197 Eh
Sum of electronic and thermal Free Energies -707.279188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4513 0.3601 0.4628 8.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2130 -88.0261 -93.4591 -7.7334 1.2602 -0.2325

Report data Creative Commons License
This HTML file Creative Commons License