GENERAL INFO

Title: 000087005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -744.775497058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3705 -5.9161 4.6852 7.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1543 -108.8595 -98.3070 -2.0165 4.2017 13.4495

JOB |

Energies

Energy Value Units
SCF Done: -744.775470907 Eh
Zero-point correction 0.239077 Eh
Thermal correction to Energy 0.256774 Eh
Thermal correction to Enthalpy 0.257718 Eh
Thermal correction to Gibbs Free Energy 0.189808 Eh
Sum of electronic and zero-point Energies -744.536394 Eh
Sum of electronic and thermal Energies -744.518697 Eh
Sum of electronic and thermal Enthalpies -744.517753 Eh
Sum of electronic and thermal Free Energies -744.585663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4476 0.7483 -1.0287 7.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2466 -77.5781 -89.6822 1.2544 -2.8108 -1.7758

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