GENERAL INFO

Title: 000015114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -631.344298614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1232 2.4931 1.6438 3.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0404 -88.2091 -78.4609 8.1946 1.0647 -3.5954

JOB |

Energies

Energy Value Units
SCF Done: -631.344285462 Eh
Zero-point correction 0.220741 Eh
Thermal correction to Energy 0.232752 Eh
Thermal correction to Enthalpy 0.233696 Eh
Thermal correction to Gibbs Free Energy 0.181610 Eh
Sum of electronic and zero-point Energies -631.123544 Eh
Sum of electronic and thermal Energies -631.111534 Eh
Sum of electronic and thermal Enthalpies -631.110589 Eh
Sum of electronic and thermal Free Energies -631.162676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0742 -2.9991 0.1800 3.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5419 -87.7835 -79.1781 -7.4711 4.2808 4.4344

Report data Creative Commons License
This HTML file Creative Commons License