GENERAL INFO

Title: 000185515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: -1028.67366282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1346 4.2531 -3.7900 5.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5740 -124.3608 -113.4080 0.0183 3.6238 1.0841

JOB |

Energies

Energy Value Units
SCF Done: -1028.67359935 Eh
Zero-point correction 0.307388 Eh
Thermal correction to Energy 0.328142 Eh
Thermal correction to Enthalpy 0.329086 Eh
Thermal correction to Gibbs Free Energy 0.253967 Eh
Sum of electronic and zero-point Energies -1028.366211 Eh
Sum of electronic and thermal Energies -1028.345457 Eh
Sum of electronic and thermal Enthalpies -1028.344513 Eh
Sum of electronic and thermal Free Energies -1028.419632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2150 -3.3395 4.6125 5.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9394 -123.3408 -114.2191 -1.1214 -2.4442 3.3431

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