GENERAL INFO

Title: 000060185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 4
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: -1014.70224221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4900 -0.4123 -1.2385 1.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0413 -117.0506 -123.0038 4.9430 16.1640 3.3980

JOB |

Energies

Energy Value Units
SCF Done: -1014.70221618 Eh
Zero-point correction 0.348474 Eh
Thermal correction to Energy 0.371059 Eh
Thermal correction to Enthalpy 0.372003 Eh
Thermal correction to Gibbs Free Energy 0.293708 Eh
Sum of electronic and zero-point Energies -1014.353743 Eh
Sum of electronic and thermal Energies -1014.331157 Eh
Sum of electronic and thermal Enthalpies -1014.330213 Eh
Sum of electronic and thermal Free Energies -1014.408508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6443 0.7468 0.8140 1.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6443 -116.9294 -117.6211 -7.1229 -17.2440 2.4461

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