GENERAL INFO

Title: 000213578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO3
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: -937.214495268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7298 -3.3413 1.6484 3.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2544 -114.5390 -127.4996 -2.6433 -3.3202 2.6759

JOB |

Energies

Energy Value Units
SCF Done: -937.214526350 Eh
Zero-point correction 0.299560 Eh
Thermal correction to Energy 0.319246 Eh
Thermal correction to Enthalpy 0.320190 Eh
Thermal correction to Gibbs Free Energy 0.249056 Eh
Sum of electronic and zero-point Energies -936.914967 Eh
Sum of electronic and thermal Energies -936.895280 Eh
Sum of electronic and thermal Enthalpies -936.894336 Eh
Sum of electronic and thermal Free Energies -936.965470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3980 3.3075 1.2342 3.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9271 -116.1368 -127.1029 -2.3320 4.2302 -3.8432

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