GENERAL INFO

Title: 000065822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 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: -971.447627234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3550 0.1088 -0.0896 5.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4088 -121.3700 -127.0977 10.8536 -5.4721 -7.2107

JOB |

Energies

Energy Value Units
SCF Done: -971.447646786 Eh
Zero-point correction 0.306399 Eh
Thermal correction to Energy 0.326528 Eh
Thermal correction to Enthalpy 0.327472 Eh
Thermal correction to Gibbs Free Energy 0.256672 Eh
Sum of electronic and zero-point Energies -971.141248 Eh
Sum of electronic and thermal Energies -971.121119 Eh
Sum of electronic and thermal Enthalpies -971.120174 Eh
Sum of electronic and thermal Free Energies -971.190975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3527 0.1530 -0.1153 5.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4380 -117.7684 -131.9433 11.2384 0.8690 0.6956

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