GENERAL INFO

Title: 000002482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.573049042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8276 -3.2447 -0.1564 4.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3907 -84.2308 -87.2335 4.9795 0.3263 -0.1961

JOB |

Energies

Energy Value Units
SCF Done: -632.573031453 Eh
Zero-point correction 0.239985 Eh
Thermal correction to Energy 0.254807 Eh
Thermal correction to Enthalpy 0.255751 Eh
Thermal correction to Gibbs Free Energy 0.195750 Eh
Sum of electronic and zero-point Energies -632.333047 Eh
Sum of electronic and thermal Energies -632.318225 Eh
Sum of electronic and thermal Enthalpies -632.317281 Eh
Sum of electronic and thermal Free Energies -632.377282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8097 -3.2640 -0.0069 4.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4657 -84.4828 -87.2079 -5.6400 0.2004 0.1470

Report data Creative Commons License
This HTML file Creative Commons License