GENERAL INFO

Title: 000055139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34367
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: -970.525837245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8780 -3.9974 0.1181 4.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1534 -126.7479 -124.1765 -12.2222 -4.0248 -0.3457

JOB |

Energies

Energy Value Units
SCF Done: -970.525829856 Eh
Zero-point correction 0.302587 Eh
Thermal correction to Energy 0.321599 Eh
Thermal correction to Enthalpy 0.322543 Eh
Thermal correction to Gibbs Free Energy 0.253398 Eh
Sum of electronic and zero-point Energies -970.223242 Eh
Sum of electronic and thermal Energies -970.204231 Eh
Sum of electronic and thermal Enthalpies -970.203287 Eh
Sum of electronic and thermal Free Energies -970.272432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8387 -4.0188 -0.2552 4.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7311 -127.1270 -124.3101 -10.8482 -5.0060 -0.7374

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