GENERAL INFO

Title: 000233472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O3
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: -992.422661502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6340 -0.7763 -1.1485 4.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1744 -127.5710 -131.3531 31.8634 11.0982 0.2732

JOB |

Energies

Energy Value Units
SCF Done: -992.422635888 Eh
Zero-point correction 0.313652 Eh
Thermal correction to Energy 0.334971 Eh
Thermal correction to Enthalpy 0.335915 Eh
Thermal correction to Gibbs Free Energy 0.261651 Eh
Sum of electronic and zero-point Energies -992.108984 Eh
Sum of electronic and thermal Energies -992.087665 Eh
Sum of electronic and thermal Enthalpies -992.086721 Eh
Sum of electronic and thermal Free Energies -992.160985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6709 0.6388 1.0803 4.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9760 -123.2927 -131.6522 -31.1098 -7.0048 -0.1738

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