GENERAL INFO

Title: 000073005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 O 3
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: -970.517241166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3376 -1.0105 -3.5249 3.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4794 -122.1189 -128.3493 5.5145 2.6028 -0.5395

JOB |

Energies

Energy Value Units
SCF Done: -970.517241189 Eh
Zero-point correction 0.299808 Eh
Thermal correction to Energy 0.319692 Eh
Thermal correction to Enthalpy 0.320636 Eh
Thermal correction to Gibbs Free Energy 0.248624 Eh
Sum of electronic and zero-point Energies -970.217433 Eh
Sum of electronic and thermal Energies -970.197550 Eh
Sum of electronic and thermal Enthalpies -970.196605 Eh
Sum of electronic and thermal Free Energies -970.268617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5423 1.5007 -3.3186 3.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3396 -123.4492 -127.6904 3.9072 4.9088 3.0251

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