GENERAL INFO

Title: 000279981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.509782017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2444 -3.3993 -0.1122 3.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1043 -78.5909 -85.8559 -13.7590 2.1407 1.4425

JOB |

Energies

Energy Value Units
SCF Done: -632.509777646 Eh
Zero-point correction 0.239643 Eh
Thermal correction to Energy 0.253975 Eh
Thermal correction to Enthalpy 0.254919 Eh
Thermal correction to Gibbs Free Energy 0.194925 Eh
Sum of electronic and zero-point Energies -632.270134 Eh
Sum of electronic and thermal Energies -632.255803 Eh
Sum of electronic and thermal Enthalpies -632.254859 Eh
Sum of electronic and thermal Free Energies -632.314852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1312 -3.4397 -0.0732 3.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1666 -77.6455 -86.2115 -12.8294 2.1075 2.3778

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