GENERAL INFO

Title: 000029941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21112
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: -557.383773184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0912 0.6696 0.1023 2.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0727 -77.7591 -77.7778 -2.2658 -4.2186 -0.6592

JOB |

Energies

Energy Value Units
SCF Done: -557.383782522 Eh
Zero-point correction 0.237222 Eh
Thermal correction to Energy 0.249618 Eh
Thermal correction to Enthalpy 0.250562 Eh
Thermal correction to Gibbs Free Energy 0.197212 Eh
Sum of electronic and zero-point Energies -557.146560 Eh
Sum of electronic and thermal Energies -557.134164 Eh
Sum of electronic and thermal Enthalpies -557.133220 Eh
Sum of electronic and thermal Free Energies -557.186570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1013 0.6378 0.0985 2.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1375 -78.0513 -77.4663 3.7691 -2.8966 0.4878

Report data Creative Commons License
This HTML file Creative Commons License