GENERAL INFO

Title: 000104603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -555.037657634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8619 1.2456 -0.1956 4.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8223 -63.8628 -79.9092 -5.2980 0.1005 2.2524

JOB |

Energies

Energy Value Units
SCF Done: -555.037621202 Eh
Zero-point correction 0.193465 Eh
Thermal correction to Energy 0.204177 Eh
Thermal correction to Enthalpy 0.205121 Eh
Thermal correction to Gibbs Free Energy 0.157115 Eh
Sum of electronic and zero-point Energies -554.844157 Eh
Sum of electronic and thermal Energies -554.833444 Eh
Sum of electronic and thermal Enthalpies -554.832500 Eh
Sum of electronic and thermal Free Energies -554.880507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7615 -1.5265 0.1585 4.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3048 -65.0286 -79.8399 6.8334 0.1391 2.4997

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