GENERAL INFO

Title: 000127845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -898.216600691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3546 0.2927 2.2759 2.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1761 -101.0134 -123.4896 5.1386 10.6450 -2.2275

JOB |

Energies

Energy Value Units
SCF Done: -898.216623679 Eh
Zero-point correction 0.288791 Eh
Thermal correction to Energy 0.306953 Eh
Thermal correction to Enthalpy 0.307897 Eh
Thermal correction to Gibbs Free Energy 0.240435 Eh
Sum of electronic and zero-point Energies -897.927832 Eh
Sum of electronic and thermal Energies -897.909671 Eh
Sum of electronic and thermal Enthalpies -897.908727 Eh
Sum of electronic and thermal Free Energies -897.976189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3329 0.4347 -2.2564 2.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7302 -101.8677 -123.0458 -5.6281 10.4022 4.0148

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