GENERAL INFO

Title: 000104077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -557.413106179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9009 2.7872 2.8417 4.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3792 -77.5535 -76.9013 7.0486 3.3588 -5.3866

JOB |

Energies

Energy Value Units
SCF Done: -557.413080791 Eh
Zero-point correction 0.235721 Eh
Thermal correction to Energy 0.248679 Eh
Thermal correction to Enthalpy 0.249623 Eh
Thermal correction to Gibbs Free Energy 0.196315 Eh
Sum of electronic and zero-point Energies -557.177360 Eh
Sum of electronic and thermal Energies -557.164402 Eh
Sum of electronic and thermal Enthalpies -557.163458 Eh
Sum of electronic and thermal Free Energies -557.216766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8528 -2.7601 2.8828 4.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8167 -77.9666 -77.1496 6.8229 -2.9468 5.5643

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