GENERAL INFO

Title: 000261416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO
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: -748.908562702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7598 -3.3852 -0.5353 4.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8295 -103.2983 -109.6264 -8.1127 2.2458 -1.1640

JOB |

Energies

Energy Value Units
SCF Done: -748.908576741 Eh
Zero-point correction 0.291227 Eh
Thermal correction to Energy 0.306380 Eh
Thermal correction to Enthalpy 0.307324 Eh
Thermal correction to Gibbs Free Energy 0.247626 Eh
Sum of electronic and zero-point Energies -748.617349 Eh
Sum of electronic and thermal Energies -748.602197 Eh
Sum of electronic and thermal Enthalpies -748.601252 Eh
Sum of electronic and thermal Free Energies -748.660951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7022 -3.4121 0.6475 4.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7711 -103.2329 -109.6943 7.8986 1.6966 0.8688

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