GENERAL INFO

Title: 000103667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 5
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: -1087.51974079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7277 3.5989 -1.3342 4.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0294 -121.0517 -127.8643 1.7474 12.5358 2.4075

JOB |

Energies

Energy Value Units
SCF Done: -1087.51967076 Eh
Zero-point correction 0.307025 Eh
Thermal correction to Energy 0.330164 Eh
Thermal correction to Enthalpy 0.331109 Eh
Thermal correction to Gibbs Free Energy 0.250632 Eh
Sum of electronic and zero-point Energies -1087.212646 Eh
Sum of electronic and thermal Energies -1087.189506 Eh
Sum of electronic and thermal Enthalpies -1087.188562 Eh
Sum of electronic and thermal Free Energies -1087.269039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1088 -3.6393 0.1417 4.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2871 -124.8078 -123.2491 -2.5672 -12.3104 -5.2818

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